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  • 1
    Electronic Resource
    Electronic Resource
    Chlorogallanes (GaClH2, GaCl2H, and GaCl3) and their dimer isomers (1991)
    s.l. : American Chemical Society
    Inorganic chemistry 30 (1991), S. 4225-4229 
    Details
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ic00022a025
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  • 2
    Electronic Resource
    Electronic Resource
    Simulated an initio molecular orbital technique. IV. Cyclohexanes (1975)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 97 (1975), S. 1319-1326 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00839a006
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  • 3
    Electronic Resource
    Electronic Resource
    Properties of small Group IIIA hydrides including the cyclic and pentacoordinate structures of trialane (Al3H9) and trigallane (Ga3H9): can dialane be isolated? (1991)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 113 (1991), S. 2884-2890 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00008a015
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  • 4
    Electronic Resource
    Electronic Resource
    The ethylenedione anion: Elucidation of the intricate potential energy hypersurface (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 6525-6536 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ab initio molecular orbital theory has been used to study the controversial potential energy surface of the ethylenedione anion C2O−2. Seven different basis sets, the largest being triple zeta plus two polarization functions and one set of higher angular momentum functions (TZ2Pf) in quality, were utilized in conjunction with five correlated methods, the highest-level being coupled-cluster theory including single, double, and perturbative triple excitations [CCSD(T)]. Equilibrium geometries and harmonic vibrational frequencies of the predicted 2Au trans-bent ground state are presented. The Renner–Teller potential energy surface resulting from the splitting of the doubly degenerate linear 2Πu transition state into the nondegenerate bent 2Au and linear 2Bu surfaces is also characterized by means of energy predictions for these three states. Several recent peak assignments in the experimental spectrum, as well as the isotopic shifts associated with them, are supported by theory. A correct description of the potential energy hypersurface is obtained only by application of large basis sets in conjunction with methods including high-level treatment of electron correlation effects. The TZP+/CCSD(T) methodology predicts the OCC bond angle to be 146.5°. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469366
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  • 5
    Electronic Resource
    Electronic Resource
    Simple mixed hydrides of boron, aluminum, and gallium: AlBH6, AlGaH6, and BGaH6 (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 1160-1167 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Equilibrium structures, harmonic vibrational frequencies, and binding energies of the mixed diboranes AlBH6, BGaH6, and AlGaH6 were obtained from ab initio quantum mechanical methods using various basis sets and levels of theory to estimate the effects of electron correlation. Good agreement is found with the experimental IR spectroscopic data on BGaH6. The calculated order of the binding energies with respect to the monomers is AlBH6〉B2H6〉Al2H6〉BGaH6〉AlGaH6〉Ga2H6. The nature of the bonding in these systems is examined using Bader's theory of atoms in molecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461146
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  • 6
    Electronic Resource
    Electronic Resource
    Gaussian-2 (G2) theory for third-row elements: A systematic study of the effect of the 3d orbitals (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 3352-3359 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The importance of the inclusion of the 3d orbitals on third-row atoms in the correlation space in G2 theory has been systematically examined through calculations on the third-row G2 test set. Compared with standard G2, this G2(d) approach gives better agreement with experiment for the evaluation of ionization energies, a slightly poorer agreement for atomization energies, and much the same agreement for the very small sub-set of electron affinities and proton affinities. Overall, there is only slightly better agreement with experiment. However, when mixing of the 3d orbitals of the third-row atom with valence orbitals on the adjacent atoms is strong, inclusion of the 3d orbitals in the correlation space becomes a prerequisite to obtaining reliable results. Standard G2 theory is unsuitable in these circumstances. Similar conclusions pertain for the more economical G2(MP2)(d) method and for the full G2(QCI)(d) method. Inclusion of the 3d orbitals in the correlation space greatly increases the computer time required for a G2 calculation so some simple additive corrections to the G2 energy to approximate the effect of this inclusion have been investigated. These additivity methods generally underestimate the effect of the 3d orbitals but give reasonable agreement with the full G2(d) calculations in most cases. They cannot be used, however, in situations where the 3d orbital mixing is strong. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476930
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  • 7
    Electronic Resource
    Electronic Resource
    On the transferability of Fock matrix elements (1983)
    Springer
    Theoretical chemistry accounts 62 (1983), S. 223-244 
    Details
    ISSN: 1432-2234
    Keywords: Fock matrix elements ; Transferability ; SAMO ; Molecular orbital theory ; Closed shells ; Open shells
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The transferability of Fock matrix elements in the linear combination of atomic orbitals molecular orbital scheme is analysed using localized orbitals. It is shown that this transferability is dependent on the transferability of these localized orbitals and the neglect of long-range contributions from partially cancelling Coulomb nuclear attraction and electron repulsion terms. A theoretical basis is thus provided for the simulated ab initio molecular orbital and related methods. Various corrections previously introduced in an ad hoc manner are shown to be justified. Transferability in both the closed shell and open shell schemes is analysed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00548837
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  • 8
    Electronic Resource
    Electronic Resource
    The ab initio neglect of differential diatomic overlap method (1981)
    Springer
    Theoretical chemistry accounts 58 (1981), S. 233-244 
    Details
    ISSN: 1432-2234
    Keywords: Neglect of differential diatomic overlap (N.D.D.O.) method ; Ab initio molecular orbitals
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The ab initio Neglect of Differential Diatomic Overlap (N.D.D.O.) method of Roby is tested numerically for an extensive series of molecules. Agreement with the full ab initio molecular orbital method is poor. Total energies are more negative and dipole moments are overestimated. The failings of the N.D.D.O. method are accounted for using multipole-multipole expansions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00551120
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  • 9
    Electronic Resource
    Electronic Resource
    The simulated ab initio molecular orbital technique. VI. Open-shell radicals in the spin restricted formalism (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 629-642 
    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 simulated ab initio molecular orbital (SAMO) method previously applied to RHF closed-shell and UHF open-shell situations has been applied to open-shell radicals, such as the butyl radical and the pentyl radical, within the RHF open-shell framework. The open-shell Hartree-Fock theory is developed such that a rapidly convergent iterative method for evaluating the SAMO wave-function can be employed. Results closely parallel those for the same systems using the UHF method and are of comparable accuracy to SAMO closed-shell results.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100407
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  • 10
    Electronic Resource
    Electronic Resource
    On the feasibility of using ab initio calculations, both crystal orbital and molecular orbital, to predict XPS chemical shifts in fluorinated polyethylenes (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 107-117 
    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: Full crystal orbital calculations on polymers and model molecular orbital calculations on substituted butanes and pentanes, have been carried out to determine the core electron binding energies in fluorinated polyethylenes. The validity of using model compounds and the choice of basis set are critically discussed. Comparable calculations are reported for fluorine substituted methanes and compared with the experimental results. It is concluded that calculations on model compounds, that are more economic than full crystal orbital calculations, can only reproduce the broad trends and cannot give results in agreement with full polymer results.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560382414
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