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  • 1995-1999  (6)
  • 1990-1994  (13)
  • 1985-1989  (7)
  • 11
    Electronic Resource
    Electronic Resource
    Effective core potential-configuration interaction study of electronic structure and geometry of small anionic Agn clusters: Predictions and interpretation of photodetachment spectra (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 490-506 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The ground state geometries of small anionic Ag−n(n=2–9) clusters were determined in the framework of the Hartree–Fock procedure employing a relativistic effective core potential (RECP) accounting for core–valence correlation (CVC) effects. Large scale configuration interaction (CI) calculations for 5s electrons only were carried out in order to determine the ground state energies of anionic and neutral species as well as of excited states of the latter in the geometries of the former. The calculated vertical detachment and excitation energies account for the observed photodetachment spectroscopic patterns and permit an assignment of the cluster geometries. Structural and electronic properties of small Ia and Ib anionic clusters are compared.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466964
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  • 12
    Electronic Resource
    Electronic Resource
    Electronic properties and geometric structures of Li4H and Li9H from optical absorption spectra (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 2727-2736 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Optical absorption spectra of Li4H and Li9H clusters have been recorded by depletion spectroscopy in the visible range. From comparison with ab initio calculations, geometries of both clusters are identified. The hydrogen atom assumes a peripheral position bridging two and three Li atoms in the planar and three-dimensional structures of Li4H and Li9H, respectively. Na4F and Na9F clusters are also theoretically studied and it is shown how the strong electronegativity of the F atom leads to different geometries than in lithium hydrids. Finally, the metallic character of these clusters is discussed and in both cases, the hydrogen or fluorine atom localizes one valence electron. However, the optical absorption spectra are much broader than in pure Lin and Nan clusters due to the lower symmetry. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468649
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  • 13
    Electronic Resource
    Electronic Resource
    Molecular bonding with scandium: Diatomics ScH, ScO, ScC, and ScN (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 3747-3760 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The spectroscopic and chemical properties of some typical diatomics of scandium are calculated using a nonempirical HF pseudopotential and multireference single-and-double configuration interaction. The potential energy curves of ScO, where the ground state (2∑+) is clearly separated from other low-lying states (2Δ,2Π, and 4Π), are in good agreement with experimental data, and the strong bonding is paralleled with a significant ionic nature. All six lowest states (1∑+,3∑+,1Π,3Π,1Δ, and 3Δ) of ScH dissociating into the ground state atoms have a common bonding orbital and they can only be distinguished from each other by the orbital(s) used by the two nonbonding Sc electrons and their relative spin dispositions. The ScC molecule has about the same stability as ScH with respect to dissociation of the ground state, but the former shows a more complicated bonding nature in its lowest states (2∑+,2Π,2Δ,4∑−,4∑+,4Π, and 4Δ). Highly degenerate bound states 5Δ,5Π, and 3∑− of ScN appear to be the least bonding among the heteronuclear diatomics studied here. The estimated binding energies obtained from these calculations are about 2.0 eV for ScH and ScC, and 1.0 eV for ScN. The different characteristics of the lowest Sc atomic states which are due to different 3d and 4s occupations are analyzed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453874
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  • 14
    Electronic Resource
    Electronic Resource
    Surgical tactics in the treatment of malignant renal tumors in childhood (1997)
    Springer
    Pediatric surgery international 12 (1997), S. 145-147 
    Details
    ISSN: 1437-9813
    Keywords: Key words Malignant renal tumors ; Wilms’ tumor ; Ureteronephrectomy ; Favorable histology ; Unfavorable histology
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract The authors report the treatment results of 89 children with renal tumors (excluding carcinoma) seen from 1988 to 1992, 71 (79.8%) with favorable-histology Wilms’ tumor (survival 86%) and 18 (20.2%) with unfavorable histology, including anaplastic nephroblastoma, clear-cell sarcoma, and rhabdoid tumor (survival 61%). Preoperative chemotherapy (ChT) was given to 46 patients (survival 84%); none was given to 43 with either tumors in the 1st year of life, massive hematuria, or tumor growth during ChT (survival 78%). There were 3 tumor ruptures in the latter group compared to 1 in the former group.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s003830050088
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  • 15
    Electronic Resource
    Electronic Resource
    Surgical tactics in the treatment of malignant renal tumors in childhood (1997)
    Springer
    Pediatric surgery international 12 (1997), S. 145-147 
    Details
    ISSN: 1437-9813
    Keywords: Malignant renal tumors ; Wilms' tumor ; Ureteronephrectomy ; Favorable histology ; Unfavorable histology
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract The authors report the treatment results of 89 children with renal tumors (excluding carcinoma) seen from 1988 to 1992, 71 (79.8%) with favorable-histology Wilms' tumor (survival 86%) and 18 (20.2%) with unfavorable histology, including anaplastic nephroblastoma, clear-cell sarcoma, and rhabdoid tumor (survival 61%). Preoperative chemotherapy (ChT) was given to 46 patients (survival 84%); none was given to 43 with either tumors in the 1st year of life, massive hematuria, or tumor growth during ChT (survival 78%). There were 3 tumor ruptures in the latter group compared to 1 in the former group.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01349984
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  • 16
    Electronic Resource
    Electronic Resource
    Quantum chemical study of electronic and dynamic properties of metal and mixed non-stoichiometric clusters (1998)
    Springer
    Czechoslovak journal of physics 48 (1998), S. 637-658 
    Details
    ISSN: 1572-9486
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The aim of this contribution is to show that quantum chemistry has suitable tools to extract the specific properties of small metallic and mixed non-stoichiometric clusters which cannot be obtained by extrapolation from the bulk properties to the atom. For this purpose, first the main features of the methods used for the calculations of the ground and excited states of clusters valid at zero temperature (T = 0) will be sketched and the factors determining accuracy of results will be pointed out. The structural and optical response properties of cationic clusters as a function of size will be presented and compared with experimental data. The series of non-stoichiometric alkali-halide clusters containing single and multiple excess electrons will serve as prototypes to study a possible “metal-insulator transition” and “segregation into metallic and ionic parts” in finite systems. Second, an outline of ab initio molecular dynamics methods based on gradient corrected density functional approach with gaussian basis used for determination of temperature dependent ground state properties will be presented. Different temperature behavior of distinct type of structures will be illustrated on an example of cluster.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1021489605971
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  • 17
    Electronic Resource
    Electronic Resource
    Triplet-singlet splitting of the alkali metal clusters: Example of the Li6 clusters (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 149-161 
    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 influence of the geometry on the specifics of the electronic structure of Li6 clusters is studied in detail, since planar and three-dimensional lithium hexamers are found to be of comparable stability. The ab initio CI investigation of the Li6 isomers yields almost degenerate lowest singlet and triplet states for certain cluster geometries. Simple criteria for the energy gap between the lowest triplet and singlet state are derived, and their applicability is demonstrated.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560380210
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  • 18
    Electronic Resource
    Electronic Resource
    Ground and excited states properties of Na4F m=1−3, Li4H and Li4H2 clusters (1993)
    Springer
    The European physical journal 26 (1993), S. 192-194 
    Details
    ISSN: 1434-6079
    Keywords: 31.20.Tz ; 31.50.+w ; 33.10.-u ; 36.40.+d
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Stable ground state structures for neutral and charged Li n H, Li n H2 and Na n F m (n↛m) have been determined usingab —initio methods accounting for electronic correlation effects. The consequences of replacing alkali-atom by foreign-atom or -atoms have been studied. The similarities and differences with respect to topologies of the most stable Li n and Na n clusters will be pointed out. The ionization potentials and spectroscopic patterns are compared with available experimental data. This allows for the geometrical and spectroscopic assignments as well as for a study of the influence of localized versus non localized bonding on the ground and excited state properties of mixed clusters.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01429141
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  • 19
    Electronic Resource
    Electronic Resource
    General principles governing structures of small clusters (1986)
    Springer
    The European physical journal 3 (1986), S. 147-153 
    Details
    ISSN: 1434-6079
    Keywords: 7300
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract General rules which govern electronic and geometric structures of small clusters are formulated, and their validity is documented with the results of the MRD - CI investigations for Li n , BeLi k , Be l (n=2−14,k=2−6,l=2−13) as well as on IIa and IVa tetramers. The MRD - CI results are compared with investigations performed with other methods.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01384800
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  • 20
    Electronic Resource
    Electronic Resource
    ECP-CI study of electronic structure and geometry of small neutral and charged Ag n clusters; Predictions and interpretation of measured properties (1993)
    Springer
    The European physical journal 26 (1993), S. 287-289 
    Details
    ISSN: 1434-6079
    Keywords: 31.20.Tz ; 31.50.+w ; 36.40.+d
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The ground state geometries of small neutral Ag n (n=2–9) and charged Ag n ± (n=2–9) clusters have been determined in the framework of the SCF procedure employing a relativistic pseudopotential accounting for core-valence correlation effects (RECP-CVC). Similarities and differences between neutral and charged clusters have been found. Large scale CI for 5s electrons only has been carried out for determining stabilities, ionization potentials (IP) and vertical detachment energies (VDE) of anions. A comparison between predicted and measured observables allows for the tentative structural assignments. In addition, the low lying energies of excited states for the neutral species at the anionic geometries have been calculated to account fully for geometrical and spectroscopic assignment to the photodetachment measurements.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01429171
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