Library

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
Filter
  • 2010-2014
  • 1985-1989
  • 1970-1974
  • 1965-1969  (132)
  • 1969  (132)
  • Atomic, Molecular and Optical Physics  (104)
  • Cat  (28)
Source
Material
Years
  • 2010-2014
  • 1985-1989
  • 1970-1974
  • 1965-1969  (132)
Year
Keywords
  • 101
    Electronic Resource
    Electronic Resource
    An extended Wolfsberg-Helmholz calculation on europium tetraacetylacetonate (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 373-376 
    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 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030311
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 102
    Electronic Resource
    Electronic Resource
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 103
    Electronic Resource
    Electronic Resource
    Molecular correlation integrals. Two center one electron integrals containing a function of interparticle distance in one center expansion approximation (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 397-415 
    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: Two-center one-electron integrals needed in certain molecular correlated wave function calculations, using one-center expansion approximation, have been studied. The form of the basic correlated function used in this study is \documentclass{article}\pagestyle{empty}\begin{document}$$ h(r_{12}) = r_{12}^n e^{ - \zeta r_{12} } $$\end{document} The parent integral is expressed in terms of an angular integral, and an auxiliary radial integral depending upon the variables r1, r2, and r12. Several analytical formulas, and a recursive formula are derived for the auxiliary integral, and other related integrals. All these formulas are given in computationally useful forms. Logical flow charts and FORTRAN programs were constructed for computing the basic integrals discussed in the paper. Numerical values of some integrals, thus obtained, are tabulated for comparisons.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030403
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 104
    Electronic Resource
    Electronic Resource
    Dimeres composes de molecules dont l'excitation electronique entraine un deplacement de la configuration nucleaire d'equilibre accompagne d'un changement de constante de forceSoumis pour publication à l'International Journal of Quantum Chemistry. (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 377-396 
    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 have studied the validity of the traditional model of a dimer that has been treated exactly by Merrifield and Fulton and Gouterman, solving the vibronic coupled equations by a numerical method. This model takes into account the modification of the nuclear equilibrium configuration, but it neglects the variation of the force constant when the monomer is electronically excited from the fundamental to a given excited state (the corresponding electronic potentials are both considered as harmonic). We have shown by inspection of the absorption and fluorescence spectra calculated by solving the vibronic equation exactly that the variation force constant cannot be neglected, even if it is weak, particularly in the weak coupling region. The weak, intermediate and strong coupling criteria have been deduced, for the model studied, by examination of the dimeric electronic potential surfaces for different cases of intermolecular interactions.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030402
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 105
    Electronic Resource
    Electronic Resource
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 106
    Electronic Resource
    Electronic Resource
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 107
    Electronic Resource
    Electronic Resource
    Théorie quantique du pouvoir rotatoire magnétique des molécules diamagnétiques. II. Applications (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 593-610 
    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 formalism of the variational theory of the Faraday effect established in the first part of this paper is now applied to the actual computation of the Verdet constant of the hydrogen molecule, of water and of some saturated hydrocarbons. The numerical results have a correct order of magnitude and even, for hydrogen, are rather close to the experimental value.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030507
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 108
    Electronic Resource
    Electronic Resource
    Expansion of r12 and r12-1 in terms of analytical functionsWork was performed at the Ames Laboratory of the U.S. Atomic Energy Commission. Contribution No. 1932. (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 493-501 
    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: Expansions in terms of the spherical coordinates of two particles are given for the interparticle distance and its inverse. The expansions are characterized in that each term is a product of analytical one-variable functions. While it is possible to find acceptable expansions for r12, those obtained for r12-1 exhibit extremely slow convergence, unacceptable for practical use. The same objections must be raised against related expansions of multi-centered molecular integrals.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030408
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 109
    Electronic Resource
    Electronic Resource
    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.560030501
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 110
    Electronic Resource
    Electronic Resource
    Bounds for eigenfunctions of one-electron molecular systemsThis work has been supported in part by the NATO Research Grants Program under the number SA5-2-05(170)1757PS and in part by the Aerospace Research Laboratories, Office of Aerospace Research, United States Air Force, Contract numbers AS-7-283 and AS-8-0001. (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 581-586 
    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: This article gives pointwise bounds for the wave functions of one-electron molecular systems.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030505
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 111
    Electronic Resource
    Electronic Resource
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 112
    Electronic Resource
    Electronic Resource
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 113
    Electronic Resource
    Electronic Resource
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 114
    Electronic Resource
    Electronic Resource
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 115
    Electronic Resource
    Electronic Resource
    Applied group theory. Author: G. G. Hall. Published by: Longmans, Green and Co, London, 1967. Price: 25s. (paperback). No. of pages: 135 (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 246-247 
    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.560030212
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 116
    Electronic Resource
    Electronic Resource
    LCAO-MO studies on hydrogen bonding: The interaction between carbonyl and hydroxyl groups (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 851-871 
    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: Potential curves that show the energy dependence of hydrogen bonds between carbonyl and hydroxyl groups on the O—H bond length, on the distance between the molecules, and on the angle between the functional groups have been calculated with the CNDO/2 method. The results are presented for a small model system-formaldehyde/water - and for the dimer of formic acid. Good agreement is obtained with the available experimental data. The influence of the molecular geometry on the calculated results is discussed.
    Additional Material: 14 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030608
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 117
    Electronic Resource
    Electronic Resource
    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 
    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: 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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 118
    Electronic Resource
    Electronic Resource
    Fermi surfaces and electron-impurity interactions in simple metals (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 969-981 
    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 review is given of the current status of our work on electron transport properties and Fermi surfaces in simple metals. A simple classical model is proposed to extend existing theory to account for the effects of electron-impurity interactions on the behavior of magnetoacoustic absorption and the size and shape of the Fermi surface in the alkali metal potassium. The theoretical prediction is compared with measurements of the magnetoacoustic absorptionand Fermi surface diameters in potassium crystals of different impurity levels. An attempt is made to explain, on the basis of the theory of electron-impurity interactions, the decrease by 9% in the Fermi diameter and the departure by 53% in the phase factors of the impure potassium crystal. The results are compared with observations on a zone refined potassium crystal which satisfies the nearly-free-electron model.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030617
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 119
    Electronic Resource
    Electronic Resource
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 120
    Electronic Resource
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 121
    Electronic Resource
    Electronic Resource
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 122
    Electronic Resource
    Electronic Resource
    Free-electron model for electronic spectra of benzene (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 611-619 
    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 a three dimensional free-electron model for the π-electron system the energies of the various singly and doubly excited configurations of benzene have been calculated. It has been found that the energies of the various singly excited configurations are in good agreement with the values obtained by Craig; whereas the energies of the doubly excited configurations are higher than those obtained by Craig. Therefore the configurational mixing for the doubly excited configurations is not necessary in this kind of model.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030508
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 123
    Electronic Resource
    Electronic Resource
    The hydrogen atom in a cubic field of electric dipoles (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 663-681 
    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 full rotational symmetry of the hydrogen atom is lowered to that of the double group of Oh. This is done by a cubic field of electric dipoles. Symmetry-adapted spin orbitals have been calculated and with them the energies of the lowest states as functions of the distance from the dipoles to the atom, the dipole moment, and the size of the atoms forming the dipoles. The Hamiltonian used is obtained by starting with the Dirac equations and then making some simplifications and approximations.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030512
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 124
    Electronic Resource
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 125
    Electronic Resource
    Electronic Resource
    Valence configuration interaction calculations for atomic scattering (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.560030520
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 126
    Electronic Resource
    Electronic Resource
    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 
    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 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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 127
    Electronic Resource
    Electronic Resource
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 128
    Electronic Resource
    Electronic Resource
    Energy levels of paramagnetic ions: Algebra. II (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 795-822 
    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 correspondence rules between the algebra of coupling coefficients of the special unitary group SU(2) and the associated algebra of a subgroup G of SU(2) are presented. The matrix elements of the irreducible representations of G are written in a convenient quantization scheme and different relations between these matrix elements and the Clebsch-Gordan coefficients of G are derived. Such a formalism is appropriate for numerous spectroscopic problems. As an example, it is applied to crystal field theory and electron paramagnetic resonance. General formulas from which a large number of results are rederived and generalized in a straightforward fashion are given. Numerical values of coupling coefficients for the tetragonal and cubic groups are listed in the Appendix.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030606
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 129
    Electronic Resource
    Electronic Resource
    Theory of two shells of atomic electrons using non-orthogonal radial orbitals (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 913-930 
    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 theory for handling non-orthogonal radial orbitals of two shells of atomic electrons based on the mathematical apparatus of irreducible tensor operators is presented. The general expressions for one- and two-electron operator matrix elements are given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030614
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 130
    Electronic Resource
    Electronic Resource
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 131
    Electronic Resource
    Electronic Resource
    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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 132
    Electronic Resource
    Electronic Resource
    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 
    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 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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...