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  • 1965-1969  (630)
  • Biochemistry and Biotechnology  (352)
  • Computational Chemistry and Molecular Modeling  (246)
  • Engineering General
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  • 1
    Electronic Resource
    Electronic Resource
    Effect of high substrate concentration and cell feedback on kinetic behavior of heterogeneous populations in completely mixed systems (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 207-237 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Growth kinetics of heterogeneous populations of sewage origin were studied in completely mixed reactors of the once-through type at a high concentration of incoming substrate, 3000 mg/l glucose, and in systems employing cell feedback or sludge recycle at an incoming substrate concentration of 1000 mg/1 glucose. The recycle flow rate employed was 25% of the incoming feed flow, and the concentration of cells in the recycle was maintained as closely as possible at 150% of the cell concentration in the reactor. Studies were made at various dilution rates. Throughout these studies, batch experiments using cells grown at the various dilution rates were made to determine ks and μm values. As in previous studios using heterogeneous populations, the relationship between specific growth rates μ and substrate concentration S was represented better by the Monod equation than by any other which was tested. The growth “constants” μm, ks, and Y were found to fall in the same general range as those determined in previous studies in once-through systems operated at 1000 mg/l glucose. It was observed that cell recycle, even at the relatively low concentration factor employed in these studies, greatly enhanced the flocculating and settling characteristics of the cells.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110207
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  • 2
    Electronic Resource
    Electronic Resource
    Growth potential of a variation of eagle's minimum essential medium for spinner cultures (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 263-266 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110209
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  • 3
    Electronic Resource
    Electronic Resource
    Masthead (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969) 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110301
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  • 4
    Electronic Resource
    Electronic Resource
    The isolation of an aliphatic amidase from Pseudomonas aeruginosa (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 283-292 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A pilot-scale process for the isolation of an aliphatic, amidase from Pseudomonas aeruginosa has been developed. A constitutive, partially irrepressible mutant was employed to give a high initial enzyme concentration. An existing laboratory isolation procedure has been scaled up and modified particularly by substitution of polyethylene glycol for ammonium sulfate precipitation as the first stage in the conversion of the fractionation to continuous operation. Full recovery of activity was achieved with the modification. The recovery of enzyme from a subsequent chromatographic stage was 85% and the maximum overall purification was 28-fold.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110303
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  • 5
    Electronic Resource
    Electronic Resource
    Kinetics of fermentation processes (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 293-321 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Kinetic studies on fermentation processes were made and a general equation of production rate was newly presented applying the kinetic theory on mierobial cell growth which was reported previously by the authors.l,2 Equations for product concentration in fermentation time courses were derived by developing mathematically the general equation of production rate, and characteristic properties of fermentation processes were clarified. Some examples of fermentations were analyzed kinetically using the new kinetic theory. The calculated values of product, and cell concentrations were in good agreement with the observed values.
    Additional Material: 22 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110304
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  • 6
    Electronic Resource
    Electronic Resource
    Measurement of heat evolution and correlation with oxygen consumption during microbial growthThis paper was presented in part at the 154th Meeting of the American Chemical Society, Chicago, III., Sept. 11, 1967. (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 269-281 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A procedure for measuring the rate of heat production from a fermentation has been developed. The method is based on measuring the rate of temperature rise of the fermentation broth resulting from metabolism, when the temperature controller is turned off. The heat accumulation measured in this manner is then corrected for heat losses and gains. A sensitive thermistor is used to follow the temperature rise with time. This procedure is shown to be as accurate as previous methods but much simpler in execution. Using this technique, the rate of heat production during metabolism was found to correlate with the rate of oxygen consumption. Experiments were performed using bacteria (E. coli and B. subtilis), a yeast (C. intermedia), and a mold (A. niger). The substrates investigated included glucose, molasses, and soy bean meal. The proportionality constant for the correlation is independent of the growth rate, slightly dependent on the substrate, and possibly dependent On the type of organism growth. This correlation has considerable potential for predicting heat evolution from the metabolism of microorganisms on simple or complex substrates and providing quantitative parameters necessary for heat removal calculations.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110302
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  • 7
    Electronic Resource
    Electronic Resource
    The design, construction, and characteristics of a new long-lived steam sterilizable oxygen electrode (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 323-335 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A steam sterilizable oxygen electrode for fermentor use is described. The electrode has a silver cathode, lead anode, phosphate electrolyte, and a membrane of a fluorinated ethylene-propylene copolymer film (FEP.).The electrode has a linear response to partial pressure of oxygen from 1.5 × 10-2 to 103 mm Hg.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110305
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  • 8
    Electronic Resource
    Electronic Resource
    The conversion of benzyl penicillin to 6-aminopenieillanie acid using an insoluble derivative of penieillin amidase (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 337-348 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Penicillin amidase was extracted from Escherichia coli ATCC 9637, grown on phenylacetic, acid and glutamate, and purified by fractional ion with streptomycin sulphate, ammonium sulphate and polyethylene glycol, followed by chromatography on DEAE-cellulose. The purification factor was 100-200 × and the overall yield was about 115%. The enzyme was chemically attached to derivatives of cellulose and the kinetics of these insolubilized penicillin amidase preparations was investigated.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110306
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  • 9
    Electronic Resource
    Electronic Resource
    The kinetics of β-galactosidase attached to porous cellulose sheets (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 363-380 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The properties of β-galactosidase attached to cellulose and DEAE-cellulose sheets arc described. Those insoluble enzyme derivatives obey the Michael-Menten relationship but, the measured kinetic parameters are very dependent on the flow conditions. The results of long-term stability tests are given.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110308
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  • 10
    Electronic Resource
    Electronic Resource
    Preparation and use of insolubilized amyloglucosidase for the production of sweet glucose liquors (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 349-362 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Amyloglucosidase (EC. 3.2.1.3), partially purified from an Aspergillus species, was chemically attached to DEAE cellulose using the bifunctional reagent 2-amino-4,6-dichloro-s-triazine. The action of the insolubilized enzyme derivative on dilute maltose and dextrin solutions was studied in a packed bed. A second and deeper bed was used to demonstrate the possibility of a continuous process for raising the dextrose; equivalents of “glucose” liquors of high concentration formed by acid hydrolysis of maize starch.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110307
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  • 11
    Electronic Resource
    Electronic Resource
    An introduction to the symposium on hydrocarbon fermentation, third international fermentation symposiumThe symposium was held on Tuesday, September 3, at Rutgers University, New Brunswick, New Jersey. (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 381-381 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110309
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  • 12
    Electronic Resource
    Electronic Resource
    Clutivation of yeast on gas oil (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 383-391 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The results achieved by the cultivation of the yeast. Candida lipolytica on gas oil are referred. By using a distillation fraction of gas oil distilling between 180-400°C, containing 10-20% of n-alkanes, the optimal condition for biomass production and deparaffination were estimated for various dilution rates and various amounts of gas oil in the medium. The main factor, which influences the yield coefficient by hydrocarbon fermentation is the polyauxie of the hydrocarbon substrate. The penetration of dispersed hydrocarbons into the yeast cell is demonstrated on electron micrographs and the velocity and reversibility of this process is estimated by using tritium-traced hexadecane.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110310
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  • 13
    Electronic Resource
    Electronic Resource
    Composition of cell material and biological value of the cellular protein of a micrococcus strain grown on hydrocarbons (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 409-416 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A Micrococcus cerificans strain was grown on simple media with n-hexadecane or gas oil as sole carbon sources. Samples of cellular material recovered from hexadecane or gas oil fermentations do not appear to differ significantly in their composition. The protein content varied from 68 to 75%. With the exception of sulfur amino acids the amino acid distribution compares favorably with the FAO standard reference protein.The biological value of cell protein recoveered from hexadecane fermentations was 67 (cascin, 70). In the case of gas oil grown cells, the cell material recovered had to be completely purified in order to improve its protein quality. After fully extraction of undersirable fraction with petroleum ether in a Soxhlet apparatus the biological value observed was 63.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110312
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  • 14
    Electronic Resource
    Electronic Resource
    Continuous phased culture - A technique for growing, analyzing, and using microbial cellsIssued as N.R.C. No. 10941. (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 843-851 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Continuous phased growth produces a culture in which most of the cells in the population are in the same stage of their development. The cell, thereby amplified by the size of the synchronous population, may be examined in the phased culture at any desired growth rate. Changes taking place in the cell after the cell cycle, i.e., post-cycle changes, may be examined by a modification of the procedure. Further systematic applications of the method permit a rational approach to problems of cell growth and metabolism.The phasing technique recognizes the cells as the fundamental unit for experimental investigation, and offers a great potential in the analysis of the cell throughout its cycle, a relatively unexploited field in cell physiology and fermentation. Experiments with yeasts and bacteria illustrate some of the applications and progress made so far.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110510
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  • 15
    Electronic Resource
    Electronic Resource
    Studies of fungal growth and intermediary carbon metabolism under steady and non-steady state conditions (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 785-804 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The physiology of Aspergillus nidulans strain 224 has been studied under conditions of batch- and glucose-limited chemostat-culture and the effect of different steady state growth rates and dissolved oxygen tensions (DOT) examined. Measurements of the specific activities of selected glucose enzymes, the extent of oxygen uptake inhibition by glycolytic inhibitors, and radiorespirometric analyses were made in order to follow the variations in glucose catabolism, which occurred under these conditions. Greatly increased activity of the hexosemonophosphate (HMP) pathway was found during: (i) exponential growth of batch cultures; (ii) at near maximum specific growth rates (μ = 0.072 hr-1) (DOT = 156 mm Hg); and (iii) at low DOT levels (〈30 mm Hg) (μ = 0.050 hr-1) in chemostat cultures. These changes in glucose eatabolism have been discussed in terms of the biosynthetic demands of the fungus under the influence of changing growth pressures. Preliminary studies also have been made of transition state behavior following stepwise alteration of the DOT. A new steady state was established after 4-5 culture doublings during which period an “overshoot” in HMP pathway activity occurred; these kinetics are indicative of a derepression of certain glucose enzymes. Low molecular weight phenols are synthesized during the exponential phase in batch cultures and these are further metabliized to a major secondary metabolite, melanin, at the onset of stationary phase conditions. The kinetics of tyrosinase production in steady state chemostats differs from those that might be predicted for an enzyme associated solely with secondary metabolism. A primary physiological role for this oxidase in Aspergillus nidulans has been postulated.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110508
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  • 16
    Electronic Resource
    Electronic Resource
    Cell growth and population activity of Saccharomyces cerevisiae in two-stage continuous cultivation (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 853-862 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Continuous culture in a cascade of vessels with the addition of supplemental nutrients to any stage permits adjustment of the physiological state of the culture in each stage to best achieve a desired performance goal. The yeast Saccharomyces cerevisiae in two-stage continuous cultivation was selected as a model system. With conditions in the first stage held constant- at a selected glucose concentration in the feed stream, dilution rate for the second stage was varied. Cell numbers, dry weight, glucose concentration, respiration coefficient, and titers of several enzymes were determined. The seed rate was defined as the ratio of glucose concentration in the feeds to stage 1 and to stage 2. At low seed rates, the calculated specific growth rate in the second stage was proportional to dilution rate. At higher seed rates, the specific growth rate based on dry weight behaved differently from that based on cell numbers, and the dependence on dilution rate was not linear.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110511
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  • 17
    Electronic Resource
    Electronic Resource
    Predator-prey relationships in a model for the activated process (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 887-907 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The primary objective of this paper was to develop a mathematical description for the food chain, Because of the interdependence of the elements in this food chain, continuous oscillations among the variables are possible. A set of three differential equations was obtained to describe the above system in a continuously fed stirred tank reactor. The differential equations obtained were examined to characterize the possible types of solutions. A limit, cycle solution was obtained for some values of the system parameters.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110514
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  • 18
    Electronic Resource
    Electronic Resource
    Effect of total illumination upon continuous Chlorella production in a high intensity light system (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 863-874 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A high intensity light system (HILIS) was designed and constructed to define the environmental parameters affecting production of algae. The HILIS incorporates the basic concepts of an aerobic fermenter for heterotrophic cells with high intensity illumination for photosynthetic studies. Of nine parameters considered, temperature and light intensity studies using Chlorella 71105 have been completed. Total illumination was varied from 25,000 to 300,000 lumens (30 times intensity of sunlight as measured at earth's surface) in 7.7-1, culture. The effect of illumination upon growth was measured as cell concentration and total daily algal production when operating the HILIS as a continuous system at a dilution rate of 0.91 per day.Growth may be expressed as a long function of illumination. A maximum algal concentration of 25.5g/l., dry weight basis, was attained at 300,000 lumens.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110512
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  • 19
    Electronic Resource
    Electronic Resource
    Homogeneous cultivation of animal cells for the production of virus and virus products (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 875-885 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Homogeneous technique facilitates the cultivation of large quantities of cells, reduces the risk of contamination by eliminating many manipulations, and makes practical the control of conditions such as pH and oxygen tension. Although most animal cells will not multiply in free suspension, certain cell lines have lost the requirement of being attached to a solid surface. These cells can be subcultured indefinitely but have some resemblance to cancer cells such as their abnormal karyotype. Certain cell linen developed from human embryonic tissue maintain their diploid character after repeated subculture and would seem to be ideal for the production of vaccines. However, strict regulations exist for viral products for human injection in that only cells taken from normal tissue and subcultured but once may be used.A microcarrier method in which cells adhere to DEAE-Sephadex beads permits a suspension culture which may be termed quasihomogeneous. The attached cells may be retained by sedimentation or by screening as the medium is replaced. Cell debirs from the original tissue is difficult to remove from microcarrier cultures; modifications of the trypsinization technique have alleviated but not solved this problem.Conditions for virus replication can be less critical than those for cell growth in that oxygen tension seems to have little influence on virus production. In cases where rate of virus production increases with specific growth rate of cells, homogeneous culture would have a advantage in maintaining a high cell mogeneous culture would have a valuble advantage in maintaining a high cell growth rate for a longer time. Some virus infections destroy cells, but others cause little change in cellular mteabolism except that virus is continually produced. The latter type can be conducted with a microcarrier in continuous culture with a virus titer exceeding 107 plaque forming units per milliliter for over 50 days with Rubella-infected BHK cells.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/bit.260110513
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  • 20
    Electronic Resource
    Electronic Resource
    Introduction to the symposium on engineering aspects of fermentation (second part) (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 909-909 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110515
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  • 21
    Electronic Resource
    Electronic Resource
    Performance of a perforated plate column as a multistage continuous fermentor (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 911-926 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Microorganisms were continuously cultivated in multistage column consisting of ten perforated plate sections to which medium and air were supplied concurrently from the bottom.At steady state the cell concentration in the various stages was gradationally differentiated from the bottom to the top in the direction of medium flow. RNA content per unit cell concentration at each sage was determined. The cells in the lower stages were higher in RNA content than those from the upper stages. Wash out was observed to occur in the column at dilution rates which do not result in wash out in a single stage chemostat system.A study of the flow characteristics revealed that the overall performance of the plate column was equivalent to that of a multistage system, when hole diameter and hole area to column cross sectional area ratio were properly selected. This was true even in highly aerated conditions. These results indicated that the perforated plates in the column hindred intermixing through the plates, and that each stage functioned as an independent stirred vessel. Industrial and research application of this type fermentor was discussed.
    Additional Material: 12 Ill.
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    URL: http://dx.doi.org/10.1002/bit.260110516
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  • 22
    Electronic Resource
    Electronic Resource
    A continuous, multistage tower fermentor. I. Design and performance tests (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 927-943 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The design of a continuous column fermentor with a multiple staging effect is described. The column is divided into four compartments by horizontal perforated plates and is provided with a central agitator shaft driving an impeller in each compartment. A tube at the center of each plate forms a liquid seal around the shaft and also acts as a “downcomer.”The fermentor is normally operated with counter-current flow of gas and medium. Fresh medium is added to the top stage and product is withdrawn from the bottom.The effect of plate and agitator design on fermentor performance was studied in terms of factor such as oxygen transfer rate, gas holdup, and interstage mixing. By proper choice of the design parameters, the fermentor was made to approximate a perfect four-stage cascade in terms of reactor performance.Preliminary experiments were performed with air-water systems, but a more realistic picture of fermentor performance was obtained in experience involving propagation of Escherichia coli. Data for business and substrate concentrations in each stage confirmed the staging effect of the apparatus. The fermentor operated in a stable manner for periods of more than two weeks.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110517
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  • 23
    Electronic Resource
    Electronic Resource
    The design and operation of high-power, magnetic drives (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 967-985 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A description is given of the design and operation of high-power magnetic drives developed to enable shaft seals and glands to be dispensed within deepculture vessels, in tissue homogenizers, and in mixing and filling processes where sterility is essential. The drives operate at speeds of 300 to 2000 rpm in volumes of 300 1. to 10 ml with clearances up to 16 mm between the pole faces of the magnets.Two types of drive are described, one in which the driving and driven magnets form an integral unit on the lid of a vessel: such vessels are used for transporting material. To intiate stirring, it is only necessary to connect a motor directly, or through a cable-drive, to the magnetic-drive assembly. In the other type of unit the driving magnet is attached permanently to the driving motor. Locating pins on the base of the motor and corresponding sockets on the lid of the vessel ensure that when the motor is in position, the driving and driven magnets are located correctly in relation to one another.The design of these drives is based on the use of multipole, ceramic magnets. The advantages of their use in such units, compared with metal magnets, are discussed. Earlier magnetic drives are also discussed and explanations offered for the difficulties formerly met in scaling up.
    Additional Material: 13 Ill.
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    URL: http://dx.doi.org/10.1002/bit.260110519
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    Electronic Resource
    Design and physical characteristics of a multistage, continuous tower fermentor (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 945-966 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A multistage tower laboratory fermentor has been constructed consisting of eight compartments separated by sieve plates. Flow of substrate and air is concurrent from the bottom to the top of the column. It, was hoped that this system could be used to reproduce, simultaneously on a continuous basis, eight distinct phases of a batch growth curve. It was believed that the extent of batch curve simulation would depend upon the character of hydraulic mean residence time of broth in the column and in the individual compartments. The expected relationship did not occur. Rather it was found that growth in the column involved residence time characteristics not only for the fluid but also for the microorganisms, and for the growth limiting substrate. Depending upon the column operation, these could be distinct and different.The purpose of this investigation was to study the residence time distribution (RTD) of the continous (fluid) and dispersed (microorganisms) phases for model systems as well as for a yeast fermentation. Various degrees of flow nonideality, i.e., fluid blackflow and dispersed phase sedimentation, were noticed. The former seems to be due to interaction of the concurrent gas and liquid flow; it is particularly dependent upon void area of the sieve plate holes. Sedimentation is probably a function of plate design as well as cell size and density. It wa concluded that for a particular plate design the gas hold-up wass controlled by superficial air velocity and was the main parameter governing the differences between dispersed and continous phase(Rt1). This conclusion was supported by a computeraided styudy utilizing a mathematical model of fluid flow to fit the growth kinetics and cell distribution observed experimentally throughout the fermentor.Some advantages of foam control in the tower fermentor by surface active compounds are mentioned. Also, suggestions are made for carrying out fermentations that have two liquid phases, such as a hydrocarbon fermentation. The possibility of closely approximating plug-flow conditions in the multistage tower fermentor, a necessary condition for batch growth simulation, is discussed from a practical point of view.
    Additional Material: 17 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110518
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  • 25
    Electronic Resource
    Electronic Resource
    A flow cell photometer for bacterial growth monitoring (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 1005-1010 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A flow cell photometer is described with automatic cleaning of the photometric cell, denasimetric separation of air bubbles and precipitates, and a constant sensitivity from 0 to 10 mg/ml of bacterial dry weight.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110521
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  • 26
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    Recovery of biological materials through ultrafiltrationPresented at the 3rd International Fermentation Symposium, September 3-8, 1968, Rutgers University, New Brunswick, N.J. (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 987-1003 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Experiments were performed on a cellulose acetate ultrafiltration membrane (HF-200, ABCOR Inc., Cambridge, Mass.) to test its efficacy in concentrating and purifying a crude enzyme (trypsin) preparation. Studies were also made to determine the influence of inorganic salts, pressure, and temperature on the rate of ultrafiltration for this membrane. The results showed reductions in the rates will be encountered due to the presence of inorganic salts. However, the reduced rates were still sufficiently high to make this method extremely attractive. Operating at filtration pressures above 75 psi at, 20 to 30°C for this membrane does not show any beneficial effect in terms of ultrafiltration rates. However, at 10°C there were continual increases in the filtration rates up to 100 psi. Concentration and purification studies with trypsin yielded a concentration factor of 8.35 and a purification factor 2.35. It was shown concretely that the purification of the enzyme was due to the passage of low molecular weight proteins (below 20,000) through the membrane. Enzyme activity slightly greater than 90% was obtained: 70% was found in the concentrate and 20% in the filtrate. It is concluded that membrane ultrafiltration is an ideal simple, rapid, and economical method for the recovery of biological active substances.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110520
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  • 27
    Electronic Resource
    Electronic Resource
    Automatic electrode selection device for monitoring ph (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 1027-1032 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110523
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  • 28
    Electronic Resource
    Electronic Resource
    An improved, totally automated antibiotic bioassay machine (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 1011-1025 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A number of improvements have been made in a totally-automated antibiotic bioassay machine previously described. The new machine accepts unmeasured, untreated, opaque suspensions of fermentation beers three times faster (120 samples per hour) and supplies printed potencies sooner (in just over two hours). Whereas the original machine employed a self-cleaning filter and used disposable two milliliter beakers, this version involves a batch-dialysis scheme for effecting sample purification, and provides for automated cleaning of incubation chambers.In operation, a measured, portion of thoroughly-mixed fermentation beer is automatically diluted and transferred into one side of an incubation chamber, the two halves of which are separated by a dialysis membrane. The other half is filled with inoculated media. During the two hour incubation at 37°, dialyzable antibiotic limits growth of the inoculum in proportion to its concentration. After incubation, the turbidity of the inoculum is simultaneously read by an online computer and plotted on a strip chart recorded. The computer suplies printed potency values and sample identification on site, while the recording provides the operator with an analog record of turbidity. Fiber optics are employed in the turbidmetric readout, and an electric typewrite provides the printout.
    Additional Material: 18 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110522
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  • 29
    Electronic Resource
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    A simple 50-bottle fraction collector for volumes up to 350 litersResearch sponsored by National Institute of General Medical Sciences of the National Institutes of Health and by the U.S. Atomic Energy Commission under contract with the Union Carbide Corporation, Nuclear Division. (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 1033-1035 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110524
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  • 30
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    Solubility of endotoxin and stability of its biological activity in organic liquids (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 1037-1041 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110525
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  • 31
    Electronic Resource
    Electronic Resource
    Masthead (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969) 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110601
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  • 32
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    Studies on methanol oxidizing bacteriaPaper presented at the conference of the International Organization of Biotechnology and Bioengineering (IOBB), May, 29th-30th, 1969, Stockholm. (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 1043-1054 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A mixed culture of methanol oxidizing bacteria has been cultivated on simple inorganic salts medium supplemented with methanol. Optimal growth occurred at 31°C, pH 6.0-6.3, and a methanol concentration between 1 and 2 ml/1, of medium. The maximum yield was 4.5 g dw/I and the mean generation time 3.2 hr.It was estimated that 41% of methanol carbon was converted into cell-carbon, and that 73% of the inorganic nitrogen was converted to organic nitrogen.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110602
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  • 33
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    Kinetics of microbial oxidation of n-heptane. I. Characterization of the process (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 417-426 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Utilization of n-heptane by a Pseudomonad was studied in pilot-size butch cultures. Optimal pH and temperature were determined by a factorial design and a medium based upon mineral uptake rates was formulated. High cell yields were obtained by volatilizing heptane in the incoming air and thereby achieving good hydrocarbon dispersion. Hydrocarbon carried by effluent gases was recovered and recycled. In cultures where pH is not controlled, decrease in the electrolytic conductivity of the medium was found to be indicative of viable cells and was used in monitoring bacterial propagation. If not checked, increase in salinity in pH controlled cultures was found to affect cell production negatively. Viscosity changes were not very significant. Heptane to aqueous medium ratio was found to affect oxygen supply to the system due to higher dissolved oxygen concentrations associated with hydrocarbons.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110313
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  • 34
    Electronic Resource
    Electronic Resource
    Diffusion models for hetergenous biochemical reaction kinetics (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 719-724 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110415
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  • 35
    Electronic Resource
    Electronic Resource
    Masthead (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969) 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110501
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  • 36
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    Electronic Resource
    The rheological effects of substrate-additives on fermentation yields (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 725-730 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110416
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  • 37
    Electronic Resource
    Electronic Resource
    Model identification of the biochemical oxidation process (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 731-743 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A fairly general model of the biochemical oxidation, which takes into account the activity of microorganisms, is presented. Parameters of the model have been determined by fitting the model to available experimental data through the use of a straightforward gradient technique.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110502
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  • 38
    Electronic Resource
    Electronic Resource
    Semi-continuous culture and monitoring system for temperature-synchronized Euglena (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 745-756 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A temperature-synchronized, semi-continuous culture and monitoring system is described, with results from use of the system for autotrophically growing Euglena. Outflow from the culture vessel consists of measured samples taken automatically at 2-hour intervals and fixed for later counting. Inflow is by siphon feed, which restores the culture level after each sampling. The interpretation of growth curves obtained from such cultures is discussed from the viewpoint, of division synchrony and cell cycle studies, and some general comparisons are made between batch and continuous cultures for such studies.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110503
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  • 39
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    Electronic Resource
    The production, isolation, and characterization of a grisein-like sideromycin complex (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 1111-1123 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Streplomyces griscus var. X-2455 produces an antibiotic complex which is active in vitro against a number of gram-positive and gram-negative bacteria and in mice against systemic infections caused by K, pneumoniae and D, pneumoniac. In view of the favorable chemotherapeutic index and the broad in vitro spectrum of crude concentrates, isolation of the pure antibiotic complex and the individual constituents was undertaken. The antibiotics referred to as Ho 5-2667, Ro 7-7730, and Ho 7-7731 can be differentiated by tle, ultraviolet light absorption spectra, and in vitro antibacterial activities. They all contain iron and may be classified as sideromycins.From antibiotic concentrates an antibacterially inactive substance was isolated and identified as N-acetyltyramine.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110608
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  • 40
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    Electronic Resource
    Biosynthesis of chloramphenicol (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 1125-1134 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The current knowledge concerning the biosynthesis of chloramphenicol is discussed. Cultures of Streptomyces sp. 3022a fed 14C-shikimie acid incorporated the label to the same extent into phenylalanine, tyrosine, and chloramphenicol. Of possible precursors of the phenylpropanoid nucleus of this antibiotic only p-aminophenylalanine and DL-threo-p-amino phenylserine specifically labeled chloramphenicol. On the basis of these results a pathway for the biosynthesis of chloramphenicol is presented. The lack of specific incorporation of 15N-nitrogen from a competitive feeding experiment in which both l5N-nitrate and 14N-DL-serine were fed to growing cultures suggests that both the amido- and the nitro-nitrogen atom present in this antibiotic are derived from a common pool. Studies on the enzyme, DAHP synthetase, show that in streptomyces sp. 3022a it is not subject to feed back inhibition by either phenylalanine, tyrosine, or chloramphenicol.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110609
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  • 41
    Electronic Resource
    Electronic Resource
    Physiology of, an enzyme production by, plant cell cultures (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 1247-1254 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Red kidney bean (Phascolus vulgaris) cells, derived from roof, callus, were grown in suspension culture in shake flasks and in laboratory fermentors using batch and continuous batch culture techniques. The medium contained casein hydrolysate, sucrose, inorganic salts, vitamins, and growth hormones. In continuous batch culture yields of up to 171 g wet weight, (8.5 g dry weight) per liter were obtained in 7 days. Organic nitrogen was used preferentially. Growth on nitrate was considerably slower than on organic nitrogen sources. Indole acetic and naphthalene acetic acids were not essential for good growth of the cells whereas kinetin and 2, 4-D were. The optimum pH for growth was about p11 4.5. The presence of amylase and peroxidase was detected in culture filtrates. Amylase activity was low in either the presence or the absence of starch in the medium. Peroxidase production could be related directly with growth of the culture. Maximum peroxidase yield, as measured by the guaiacol method and expressed as horse radish peroxidase, was 1.25 × 10-8 M.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110618
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  • 42
    Electronic Resource
    Electronic Resource
    Fermentation methods for protein enrichment of cassava (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 1271-1284 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110620
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  • 43
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    Electronic Resource
    Transformation of steroids by mixed cultures (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 1255-1270 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Some results of our studios on transformation of steroids by mixed culture fermentation are presented in this paper. Arthrobacter simplex was paired in turn with each of the following: Streptomyces roseochromogenes, Curvularia lunata, Absidia coerulea, and Aspergillus ochraceus. The steroid substrates examined for multiple transformation were 16α-hydroxy-cortexolone, 16α-hydroxy-cortexolone 16,17-acetonide, 9α-fluorohydrocortisone, 9α-fluorohydrocortisone 21-acetate, and 9α-fluorohydrocortisone 21-hemisuccinate. The effects of media, steroid substrate, and microbial interaction in a mixed culture on the induction and repression of steroid transforming enzymes were unique to each case studied. The reaction mechanism of the multiple steroid transformation was also found to vary from one mixed culture system to another. Two different reaction mechanisms were observed, namely, consecutive and parallel. In the former, one of the two enzymatic reactions always preceded the other, while in the latter, two different enzyme reactions occurred simultaneously, thereby giving rise to two different intermediates. Multiple transformation of steroids by a single step mixed culture fermentation has potential economic advantages.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110619
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  • 44
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    Oxygen transfer rate measured by gluconic acid production (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 1289-1290 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260110622
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  • 45
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    Kinetics of product inhibition in alcohol fermentation-temperature effect in the “sake” brewing (1969)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 11 (1969), S. 1285-1287 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: One of the kinteic equations derived previously from a series of sophisticated batch and continuous alcohol fermentations by using a respiration-deficient mutant of baker's yeast is as follows: \documentclass{article}\pagestyle{empty}\begin{document}$$ {{dp} \mathord{\left/ {\vphantom {{dp} {dt}}} \right. \kern-\nulldelimiterspace} {dt}} = v_0 e^{ - k_2 p} \left[{{S \mathord{\left/ {\vphantom {S {\left({K_s ^\prime + S} \right)}}} \right. \kern-\nulldelimiterspace} {\left({K_s ^\prime + S} \right)}}} \right]X $$\end{document} where dp/dt = ethanol production rate, v0 = specific rate of ethanol production at p = 0, k2 = empirical constant, K′s = saturation constant, S = glucose concentration, and X = cell mass concentration. The above equation was confirmed in the previous paper to fit, the brewing of “sake.”The temperature of the specific brewing is not always constant (10 to 18°C). The effect of temperature on v0 was assessed from the Arrhenius plot, assuming that k2 was independent of temperature. Values of dp/dt taken from the “sake” brewing data were rearranged, taking the temperature change into account. These datu, corrected for the temperature, were found to follow quite favorably the kinetic equation mentioned above. So far, a prediction of the ethanol production rate in practice was rectified to the extent of p = 19%.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/bit.260110621
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  • 46
    Electronic Resource
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    A remark on the Born-Oppenheimer approximation (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 25-32 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The method of calculating wave functions for an electron-nucleon system by a variational method originally suggested by Born and Oppenheimer [1] is rigorously investigated. As an application we sketch the calculation of a simple nonadiabatic wave function for the system.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030106
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  • 47
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    Generalized Brillouin theorem for multiconfigurational SCF theories (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 247-247 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030213
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  • 48
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    Nature of the chemisorption bond on semiconductor surfaces (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 249-267 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Results obtained by various quantum-mechanical approaches in studying localized states on crystal surfaces are summarized and discussed. The one- and many-electron aspects of the problem are compared and shown to lead to similar results. Emphasis is laid upon localized chemisorption states on intrinsic semiconductors. The problem of the calculation of chemisorption heat on solid surfaces is also mentioned.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030302
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    On the behaviour of the wave function for the 23S state of the two-electron atom in the region where both electron-nuclear distances are small (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 297-301 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The expansion of the wave function for the 23S state of the two-electron atom in the neighbourhood of the singularity at r1 = r2 = 0 is considered. The restrictions imposed on the variational functions by this expansion are discussed. For the 23S state of He, Li+, N5+ the behaviour of the variational function based on the Fock expansion in the neighbourhood of this singularity is investigated. The agreement of the variational coefficients with the theoretical coefficients is satisfactory. The calculated values of E and 〈δ(r2)〉 for He, Li+, N5+ are given.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030305
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  • 50
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    Electronic Resource
    Long-range interactions between atoms and charges by double-perturbation treatment (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 317-325 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method of calculating the energy of the long-range interaction between atoms and charges is presented. Simplification of the solution of the perturbation equations is achieved by a formal use of the “Double-Perturbation Method”. Numerical results for the energies of the 2pσ state of HeH+2 are obtained.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030307
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    Remark on lower bounds to eigenvalues (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 371-373 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that the familiar Temple, Stevenson-Crawford, and Weinstein lower bound formulas for eigenvalues are consequences of a much stronger general lower bound formula and the weak “Eckart criterion” for the overlap of the approximate and true wave functions.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030310
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  • 52
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    Study of the convergence radius of the Rayleigh-Schrödinger perturbation series for the delta-function model of H2+ (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 349-370 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The convergence radius of the series expansion for the energy of H2+ in the δ-function model (in terms of the perturbation parameter μ/λ, where μ is the charge of the perturbing nucleus and λ the fixed charge of the other nucleus) is investigated. A lower bound of this convergence radius (possibly equal to it) previously defined by Robinson [5] is studied analytically as a function of the internuclear distance R and computed numerically. The results differ strikingly from those previously obtained by Robinson who used a simplified but poorer lower bound: in contrast with this poorer bound, the one studied in the present paper is larger than for I every R, from which fact it may be concluded that, contrary to Robinson's previous result, the series expansion of the energy, in the δ-function model under consideration, still converges when μ = λ for every R.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030309
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    Theoretical study of the derivative hydrocarbons of biphenylene. I. Electronic spectrum of the biphenylenePart of this work was presented at the second Canadian Symposium on Quantum Chemistry, Montreal, June 1967. (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 683-698 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electronic spectrum of biphenylene has been studied theoretically. The investigation is based on the semi-empirical LCAO SCF MO method with various degrees of approximations. The results have been analysed with regard to the following two factors: (a) The difference in effective electronegativity between the carbon atoms in the four-membered ring and the other carbon atoms in the molecule. (b) The inclusion of doubly excited configurations in the description of the π-electronic molecular states. The theory satisfactorily interprets the excitation energies and the nature of the electronic transitions. The predictions are particularly affected by the inclusion of the doubly excited configurations. On the basis of these results, the empirical parameters used are discussed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030513
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  • 54
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    Electronic Resource
    Many-Electron problems. II. Energy expansions and internal fields (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 723-730 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Energy relations are derived for neutral atoms and isoelectronic sequences. It is shown that the field of the electrons at the position of the nucleus follows a very simple law and the diamagnetic shielding constant may be given in simple analytic form as a function of the atomic number.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030516
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  • 55
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    Electronic Resource
    Laplace transform wave functions (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 1027-1043 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The wave function defining a quantum-mechanical system is considered as the Laplace transform of some distribution and the consequent form of the Variational Principle derived; an integral equation defines the eigenfunctions of a certain subclass. The model of the hydrogen-like atom is used to test the theory; the eigenfunctions and associated energy levels of the ground and excited states are obtained for arbitrary values of the orbital quantum number.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030621
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  • 56
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    Spin-other-orbit and spin-orbit interactions in ƒ2 and ƒ3 electron configurationsSupported in part by a grant (No. 9510-65) from the Defence Research Board of Canada and in part by a grant from the National Research Council of Canada. (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 1045-1054 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Expressions of the matrix elements of the spin-other-orbit and spin-orbit interactions for the various multiplets of all the states of ƒ2- and ƒ3-electron configurations are reported and used to evaluate the Hartree-Fock values of these interactions in the neutral atoms Ce(4ƒ2), Pr(4ƒ3), Ho(4ƒ11) and Er(4ƒ12). The required values of the spin-spin parameters M(K)s, and the spin-orbit parameter ζ for these atoms were obtained using numerical Hartree-Fock wave functions.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030622
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    Variational lower bound for the polarizability of the ground state (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 1061-1064 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030625
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  • 58
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    Rational function approximation for atomic and molecular wave functionsSupported in part by a National Science Foundation Grant. (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 1067-1068 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030627
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    Foundations of quantum chemistry. Author: T. E. Peacock. Published by: John Wiley & Sons Ltd., London, New York, Sydney, Toronto, 1968. Price: $6.50. No. of pages: 162 (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 1069-1070 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030628
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    Exposé d'une méthode de détermination des orbitales virtuelles pour les interactions de configurations.Après que cet article ait été soumis pour publication Schaefer et Harris ont indépendamment soumis un article (Phys. rev. 167, 67 (1968)) où cette méthode est utilisée dans on calcul relatif à l'état fondamental de l'atome de bore. Ce calcul très précis confirme remarquablement l'intérêt de la présente méthode. Application à l'etat fondamental de l'atome de béryllium (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 3-11 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method for the determination of the virtual orbitals for configuration interaction is described. This method is a generalization of the one used by Watson in 1960 for the ground state of the beryllium atom. The important point in the method is to complete the set of functions used successively. As an illustration the method is applied to the ground state of the beryllium atom. The method seems to be efficient.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030103
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    Configuration interaction study of H2 and H3 systemsThe work reported in this paper has been sponsored in part by the Italian C.N.R. (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 45-56 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The configuration interaction method has been applied to the H2 and H3 systems. The effect of increasing the size of the atomic Slater-type orbital basis has been studied. A minimization procedure with respect to orbital exponents has been carried out.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030108
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    Compact natural orbital expansions for the helium ground stateWork was performed by the Ames Laboratory of the U.S. Atomic Energy Commission, Contribution No. 1931. (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 107-113 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Using the natural orbital representation and optimizing the exponents in the Slater-type orbital basis, configuration interaction type wave functions for the helium atom are given which combine compactness and high accuracy.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030114
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  • 63
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    Best lower bounds for the convergence radius of RS-perturbation theory (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 141-143 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030118
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  • 64
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    Zur konstruktion von energiehyperflächen (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 131-139 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An analytical approximation for the hypersurface E (pr-approximation) is given using the two- and three-center-functions pλμ and rμνλ, which is valid for any number N of atoms and is invariant with respect to the number of centers in its analytical structure (rule of construction). This is valid too if N is reduced either by the association of atoms or by transitions to infinity. pλμ can be fixed by two-center-systems. But rμνλ is still free except for the fulfilling of some simple requirements. The rule of construction proposed for E is an example for using so-called analytical computers.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030117
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  • 65
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    Masthead (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030201
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  • 66
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    Polarization contribution to the dipole moment and infrared spectrum intensity of the benzene-iodine complex (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 185-194 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Polarization is shown to play a non-negligible role in two properties of the ground state of benzene-iodine type complexes: their dipole moment, and the halogen infrared spectrum. These results, compared with preceding results concerning π-π complexes, suggest that the ground-state properties of charge-transfer complexes should not be interpreted exclusively by the usual resonance mode.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030204
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    Electronic Resource
    Some calculations on the hydrogen bond: The system LiH ⃛ Li+ (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 219-224 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Some calculations are presented on the hydrogen bond using a perturbation theory approach. Results confirm indications of earlier work that perturbation theory is capable of giving a reasonable description of hydrogen bonded systems.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030207
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    Zero-field splitting in phosphorescent triplet states of aromatic hydrocarbons IV. Phenyl naphthalenes (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 225-230 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The zero-field splitting parameters D, E, and D* are calculated theoretically for four phenyl naphthalenes. Esr measurements show that the theoretical calculations are in good agreement with experiment. Comparison of the theoretical and experimental results gives some insight into the geometry of these molecules in their lowest triplet state.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030208
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    Masthead (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030301
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  • 70
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    The relationship of flux quantization to charge quantization and the fine structure constant (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 269-287 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030303
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    On uncoupled approximation with approximate form of the Hartree-Fock operator (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 763-766 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that the uncoupled approximation of Dalgarno with the approximate form of the Hartree-Fock operator gives no bound for the second order energy.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030603
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    Symmetry effects in the radiation damping of degenerate statesWork supported by the National Science Foundation. (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 781-793 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Radiation damping of three atoms in a radiation field is studied for both a linear and closed-chain configuration. One atom of the system is initially excited. Use is made of the Heitler-Ma perturbation procedure up to second order. The discussion is developed in terms of the symmetry of the interactions within the system. The interactions arising from dipole transitions perpendicular to the plane of the closed chain are shown to be similar to the interactions in a two-atom system, and the results are extended to cover larger rings.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030605
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    Long range intermolecular forces between conjugated systems (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 823-849 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The long range intermolecular forces in terms of the interaction energies between two conjugated molecules are computed and discussed for the cases: (a) a point charge and ethylene, (b) two ethylene molecules, (c) two hexatriene molecules, (d) two benzene molecules, (e) two naphthalene molecules, and (f) two polar merocyanine molecules. The calculations are based on Buckingham's theory of long range intermolecular forces and the author's values for multipole moments and polarizabilities presented previously. The advantage of the treatment is: asymmetric molecules are correctly described and the intermolecular potential is better approximated than by the usual dipole approximation.
    Additional Material: 17 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030607
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  • 74
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    Wellenmechanische behandlung der protonisierung des äthylens unter berücksichtigung aller elektronen (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 873-879 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The system C2H5+ has been investigated as ethyl cation and as protonated ethylene using the SCF-MO-LC(LCGO) method. Equilibrium distances and angles have been estimated by different potential curves. No difference in total energy was found between the π- and the σ-complex.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030609
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  • 75
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    Wellenmechanische untersuchungen am 2-buten unter berücksichtigung aller elektronen (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 889-891 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 2-butene has been investigated for different nuclear positions taking all 32 electrons into account, using the SCF-MO-LC(LCGO) method. The calculations show that the energy of the trans-form is 1.1 kcal/mol lower than that of the cis-form. The potential curve between these two forms is shown graphically. The ionization energy was estimated to be 9.0 eV.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030611
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    The asymptotic Casimir-Polder potential from second-order perturbation theory and its generalization for anisotropic polarizabilities (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 903-911 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown how the leading term for very large R of the Casimir-Polder potential, that is the term varying as R-7, arises in second-order perturbation theory applied to the interaction Hamiltonian - \documentclass{article}\pagestyle{empty}\begin{document}$ - \sum\limits_\sigma {\frac{1}{2}\alpha (\sigma){\rm E}^{ \bot ^2 } (\sigma)} $\end{document}. The generalization to anisotropic molecules is calculated and the angular dependence of the long range intermolecular potential in this case is given explicitly in terms of the principal polarizabilities and their corresponding directions of the two molecules.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030613
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  • 77
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    Long-range interactions in the ground and two excited states of the HeH+ molecule (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 945-968 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The long-range interaction energies for different dissociation products of the HeH+ molecule have been calculated using the Rayleigh-Schrödinger perturbation theory up to the third order in the energy. The calculations were carried out for the ground state (He(ls2) + H+), the first excited state (H(ls) + He+(ls)) and the second excited state Π(H(2pπ) + He+(ls)). The unperturbed states correspond to the dissociation products denoted in parentheses. Assuming the overlap to be zero, expanding the interaction potential in the inverse powers of the internuclear distance R and using the familiarly known perturbation-variational technique, the coefficients of various powers of R-1 in the energy expansion were evaluated. They correspond to different multipole-multipole interactions. The potential energy curves of all three states under consideration were calculated for large values of R. Also calculated were the multipole polarizabilities of the hydrogen atom in the is and 2pπ states and of the helium atom in the ground state.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030616
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  • 78
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    Electronic structure of graphite (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 983-999 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Semi-empirical calculations of the π-band structure of planar and three-dimensional graphite are described. Special attention is given to the significance of band parameters. The theoretical results are in good agreement with experiment.
    Additional Material: 15 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030618
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  • 79
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    Theoretical study of isoelectronic systems: Diazomethane, ketene and allene (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 1013-1025 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: All-electron SCF-LCAO-MO computations for diazomethane, ketene and allene are presented. The basis functions are contracted Gaussian orbitals. Theoretical results are discussed and related to available experimental data.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030620
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  • 80
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    Zero-field splitting parameters in heterocyclic molecules II. Calculations using SCF, SCF CM and UHF wave functions (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 1055-1058 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030623
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  • 81
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    Improved variational bound for the overlap (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 1058-1061 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030624
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  • 82
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    Bounds to the overlap (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 1064-1066 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030626
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  • 83
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    Wellenmechanische absolutrechnung am HeHHe+ (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 115-121 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The wave function of the HeHHe+ molecule has been calculated by means of the GENERAL SCF-MO-LC(LCGO) PROGRAM SYSTEM, taking all four electrons into account. The calculations were carried out for a number of linear equidistant, linear non-equidistant, and bent nuclear arrangements. The minimum energy of -5.7930 a.u. was found for a linear equidistant configuration with a He—H distance of 0.939 Å. The corresponding ionization energy was 37.9 eV. An estimation of the energy of formation of HeHHe+ from HeH+ and He based on SCF-calculations on HeH+ and He gave 7.9 kcal/mole. The frequencies of the normal vibrations were calculated.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030115
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  • 84
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    Announcments (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 145-145 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030119
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  • 85
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    Cluster expansion analysis for delocalized systems (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 149-167 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The general formulas which are convenient for cluster analysis of a configuration interaction wave function are presented. These formulas are then used for cluster analysis of the “complete” configuration interaction wave functions of the π-electronic models of benzene and butadiene obtained with a semiempirical method of the Pariser-Parr-Pople type using three different parameterizations. For butadiene the calculations are carried out with Hückel, Hartree-Fock, and Brueckner molecular orbitals. The results clearly indicate that Sinanoǧlu's statement [1, 2], concerning the relative unimportance of the linked parts of the tetraexcited state coefficients in the ci expansion, is justified for these delocalized systems.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030202
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  • 86
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    On the least squares procedure for atomic calculations (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 169-184 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We discuss the properties of one version of the least squares (LS) method for the solution of the Schrödinger equation. These properties are exemplified by a number of calculations on the n1S and n3S states of helium, up to principal quantum number three, which are very much more accurate than previous LS calculations on helium. Particular attention is paid to the convergence properties of the LS procedure and we compare it with the simpler Rayleigh-Ritz (RR) procedure in the case when the RR matrix elements are evaluated numerically over the same quadrature mesh as used in the LS procedure. We conclude that although the LS procedure is capable of high accuracy it has no advantages which would justify its sole use in place of the RR procedure. However, it does have some advantages when used in conjunction with RR, in that it gives an estimate of the numerical accuracy of the RR energies.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030203
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  • 87
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    A minimum principle for atomic systems allowing the use of discontinuous wave functions (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 195-204 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper a variational principle proposed by Hall [1] is shown to be a minimum principle for coulombic systems. Into this principle it is possible to admit a larger class of trial wave functions than is possible in the conventional variational treatment, including wave functions with discontinuities. It is further shown that the upper bounds given by this treatment are always at least as good as that given by the Rayleigh-Ritz method.The theory is then applied to the hydrogen atom and upper bounds to the energy are calculated for various “cutoff” wave functions. It is usually possible to define an optimum “cut off” distance which minimizes the upper bound.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030205
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  • 88
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    Theory of biorbitals. Study of conjugated systems in their ground and excited electronic states (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 205-218 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The biorbital theory called also “identical geminals theory” is applied to the study of a number of conjugated molecules. All basic integrals are determined by means of the Pariser-Parr-Pople procedure. The biorbital theory reproduces about 40 per cent of the correlation energy of the ground state of the molecule; this number is raised to about 70 per cent for the lowest triplet state. The low lying excited states are well represented from the point of view of transition energy as well as from the point of view of symmetry. The occupation number matrix and the charge-bond order matrix are defined and discussed. The overall chemical description of conjugated molecules produced by the biorbital theory is similar to that produced by other theories of electronic structure of molecules. It is concluded that the biorbital theory provides a description the quality of which is, roughly speaking, about half way between those provided by the SCF-MO and complete CI theories, respectively.
    Additional Material: 10 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030206
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  • 89
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    Theorie quantique du pouvoir rotatoire magnetique des molecules diamagnetiques. I. Formalisme generalCet article et le suivant résument la thèse de Doctorat es Sciences Physiques soutenue le 7 Février, 1968, par l'auteur devant la Faculté des Sciences de Lille. (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 417-444 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The quantum theory of the Faraday effect or magnetic rotatory power is set up for diamagnetic molecules and is based upon a variation-perturbation method which, unlike the usual Dirac perturbation theory, needs only the knowledge of the wave function ψ0(0) of the ground state of the non-perturbed molecule. The principle of this theory includes in the expression of the perturbed wave function, vectors which characterize the contribution of the different fields of perturbation. The quantities which descríbe the Faraday effect, obtained from the calculation of the electric and magnetic macroscopic dipole moments, are expressed from ψ0(0) and the vectors precedently introduced. They are determined by a variation calculus.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030404
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  • 90
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    Symmetry adapted functions belonging to the dirac groups (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 445-483 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An earlier analysis of the canonical form of a pair of invertible operators obeying the exchange rule \documentclass{article}\pagestyle{empty}\begin{document}$$ AB = \omega BA $$\end{document} is extended to cover a set of operators, between each pair of which a relation of this type exists; and for which a power of each operator is the unit matrix. Such relations define a system which may be regarded as a generalization of the Dirac matrices of relativistic quantum mechanics. We concentrate upon the group theoretic aspects of such a system and its matrix representations. Applications arise from the fact that all projective representations of finite abelian groups take the form of a Dirac Group. In particular, the representations of the magnetic space groups, which are projective representations of the lattice groups, arise in this manner.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030405
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  • 91
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    Semiempirical approach to the problem of the radiative lifetime of the excited F-color center (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 485-487 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is emphasized that for the theoretical consideration of many problems of defect centers in crystals (especially of problems which need the correct asymptotic behavior of the wave functions) the semiempirical approach can be effective. As an example the spontaneous radiative time decay of the excited F-center in alkali halides is calculated by using the experimental energies of absorption and emission bands.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030406
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  • 92
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    Etudes en méthode de Hartree-Fock avec projection … II. La fonction d'onde exacte d'un système de deux electrons dans un etat 1S comme projection d'un déterminant de Slater (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 503-511 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The ground state wave-function of a two electrons atom may be represented to any accuracy by a 1S projected Slater determinant built on hypercomplex spin-orbitals.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030409
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  • 93
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    The calculation of matrix elements for valence bond functionsThis work has been supported in part by grants from the National Science Foundation and the AF Office of Scientific Research to Indiana University. (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 523-534 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Pauling's formulas for the calculation of matrix elements for valence bond functions are derived using a simple substitutional process. The results generalize and simplify the formulas. In particular, the formulas do not depend upon orthogonality of atomic orbitals nor upon the nature of the choice of bond structures (canonical or not). The results are particularly adaptable to automatic computation.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030411
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  • 94
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    Vibronic absorption spectrum of the ethylene dimer (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 569-580 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Vibronic coupling theory is used to construct the vibronic absorption spectrum of the ethylene dimer. It is shown that in this case an extended four-parameter form of the vibronic Hamiltonian should be considered. In addition to the commonly used three vibronic parameters, the difference between the ground and excited state force constants of the monomer is taken into account.Numerical calculations were performed for the dimer geometry resembling that of norbornadiene. Some comments on the interpretation of the absorption spectrum of norbornadiene are made.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030504
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  • 95
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    On the choice and definition of atomic orbital-bases. II. Promoted Slater orbitals and best-atom hydrogen-like orbitals (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 553-568 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Single-exponential functions of the forms 1s̄ = 1s, 2s̄ = N1(2s + b1s + a3s), 2p̄ = N2(2p + c3p) are introduced as an alternative to the Slater orbitals 1s, 2s, 2p for the atoms of the first period. The orbitals are intended for molecular calculations and the parameters a and c should be chosen in order to make the basis consistent with a given preliminary description of the molecule: see Part I, G. Del Re, Intern. J. Quantum Chem. 1, 293 (1967), but, first of all, a study of their behavior in atomic systems is necessary. Therefore orbital exponents and total atomic energies are determined by optimization: the promotion coefficients a and c are zero for best-atoms and the functions become strictly hydrogen-like orbitals. Comparisons are allowed with Slater's, Roothaan's, Ransil's and SCF orbitals.Given promoted 2s̄ and 2p̄ orbitals on carbon atoms in a carbon-carbon sigma bond, we fix the coefficient a and c in order to obtain one center sp orbitals orthogonal to one another. These are discussed, mapped and compared with the two center hybrids obtained by the Löwdin orthogonalization.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030503
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  • 96
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    Theory of intermolecular interactions: The long range terms in the dipole-dipole, monopoles-dipole, and monopoles-bond polarizabilities approximations (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 537-551 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The problem of evaluating the long range terms (electrostatic, polarization, dispersion) of the interaction energy between molecules at intermediate distances (i.e. distances of the order of magnitude of the molecular dimensions) is considered. Instead of being approximated by its dipole part, the exact interaction Hamiltonian is treated as proposed by Longuet-Higgins [11], i.e. the matrix elements are interpreted as electrostatic interactions between state and transition charge distributions. These charge distributions are approximated in a systematic way by sets of point charges (localized on the atoms) or sets of dipoles (localized on the bonds). The various contributions to the energy may then be expressed in terms of atomic net charges and bond polarizabilities. More refined approximations of the charge distributions could be used and correspondingly improved formulae could be derived: as an example, a formula for the σ-π dispersion energy is derived, where the σ charge distributions are approximated by bond transition dipoles (leading to σ bond polarizabilities in the final formula) while the π charge distributions are approximated by atomic charges.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030502
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  • 97
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    Formal Rayleigh-Schrödinger perturbation theory for both degenerate and non-degenerate energy statesThis research was supported by the National Aeronautics and Space Administration Grant NGL 50-002-001. (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 731-748 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Using the Rayleigh-Schrödinger perturbation formalism, expressions are obtained for the nth order energy and the nth order wave function. No restrictions are placed on the degeneracy of the state or the order of perturbation in which the degeneracies are resolved. By the use of suitable operators, the formulae are expressed in compact form.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030517
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    Announcement (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 750-750 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030519
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  • 99
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    Remark on lower bounds to eigenvalues (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 751-751 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030521
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  • 100
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    The distribution of electronic charge in the ground state of cubic boron nitride (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 753-762 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The distribution of electronic charge in cubic boron nitride is investigated using the bond orbital wave functions recently calculated by Coulson and Doggett. Plots of the one-electron density function, in the (110) plane, are found to be insensitive to the choice of atomic basis functions, in contradistinction to the previously calculated effective atomic charges. A number of structure amplitudes are also calculated for each of the bond orbital wave functions.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030602
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