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  • 1
    Electronic Resource
    Electronic Resource
    The electronic structure and spectroscopy of V2 (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 3192-3200 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The electronic structure and spectroscopy of the vanadium dimer has been studied with semiempirical self-consistent field-configuration interaction calculations using the intermediate neglect of differential overlap Hamiltonian parameterized for spectroscopy (INDO/S) including spin–orbit coupling effects. An approximate configuration interaction (CI) treatment is designed based on correlation effects observed in CI calculations in small active spaces, and yields good agreement with experimental observations of state energies and spin-orbit splittings. The location of a 1Σg+ excited state isoconfigurational with the ground state was determined, and calls into question a previous assignment of an excited state observed near 1860 cm−1. The previously observed A 3Πu←X 3Σg− transition is assigned as a dδg←dπu promotion. In addition, an unassigned transition observed near 15 000 cm−1 has been assigned as B 3Σu−←X 3Σg−. Both this transition and the previously observed A′ 3Σu−←X 3Σg− transition are assigned as σu←σg promotions, in disagreement with previous assignments. A 1Σu+ state isoconfigurational with the A′ 3Σu− state is suggested as a candidate for an unassigned transition in the range 11 250–12 500 cm−1. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480903
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  • 2
    Electronic Resource
    Electronic Resource
    Ground state isoconfigurational mixing in the V2, VNb, and Nb2 molecules (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 2203-2213 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ground state spin–orbit effects in the molecules V2, VNb, and Nb2 have been investigated using self-consistent field configuration interaction (SCF/CI) calculations based on the intermediate neglect of differential overlap Hamiltonian parameterized for optical spectroscopy (INDO/S). Accurate results for the spin–orbit splittings of the X 3Σ− ground state of each molecule were obtained using a CI treatment designed to isolate essential correlation of the ground state and the isoconfigurational 1Σ+ state causing the splittings. Energies computed for the 1Σ+ states are compared to energies obtained from simple two-state perturbative models. It is observed that the consideration of only two states is a large source of error. Previous assignment of a low-lying excited state observed for V2 as the 1Σg+ state is not supported. Additional results on excited states of VNb have also been obtained. A 3Σ−←X 3Σ− transition observed experimentally for VNb is assigned as a σ*←σ promotion, and the presence of a second excited 3Σ− state of VNb that has not been observed is suggested. An analysis of correlation effects in the INDO/S model is given based on a comparison of results obtained with the approximate essential correlation CI calculations and with larger restricted active space full CI calculations. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.482034
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  • 3
    Electronic Resource
    Electronic Resource
    Including dispersion in configuration interaction-singles calculations for the spectroscopy of chromophores in solution (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 7293-7299 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this paper we prove that a configuration interaction electronic structure calculation on a supermolecule that contains only single excitations includes dispersion interactions between the two subsystems when energy differences are taken between the Hartree–Fock (molecular orbital) ground state and low energy excited states in which single excitations dominate. This theorem is proven up to second order in perturbation theory. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481332
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  • 4
    Electronic Resource
    Electronic Resource
    Obituary (2000)
    Springer
    Theoretical chemistry accounts 104 (2000), S. 335-335 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140000171
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  • 5
    Electronic Resource
    Electronic Resource
    Perspective on “New developments in molecular orbital theory” (2000)
    Springer
    Theoretical chemistry accounts 103 (2000), S. 217-218 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Roothaan equation – Roothaan–Hall – Hartree–Fock – Roothaan self-consistent field
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. This paper reviews the title article by Clemens Roothaan and the huge impact that his paper has had in modern chemistry. In his paper Roothaan converts the molecular Schödinger equation into a matrix equation by systematically introducing the linear combination of atomic orbitals–molecular orbital approximation and by invoking the variational principle.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002149900010
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