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  • 1
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 15473-15478 
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 45 (1977), S. 301-307 
    ISSN: 1432-2234
    Keywords: Spin-adapted functions of the Serber type ; Time reversal
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A procedure is proposed for generating Serber-type spin eigenfunctions withM s = 0. The procedure uses the time-reversal invariance of these functions to increase the efficiency and to reduce the storage requirements. Simplifications in calculating the matrix elements of an observable operator which follow from the use of the time-reversal symmetry are briefly discussed.
    Type of Medium: Electronic Resource
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  • 3
    ISSN: 1432-2234
    Keywords: Nonadiabatic effects ; Minimum energy path
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Mutual arrangement and nonadiabatic coupling between the lowest two singlet potential energy surfaces of the Li 3 + system are studied along typical ground-state minimum energy paths for the reaction Li+Li 2 + → Li 3 + . The potentials and nonadiabatic coupling matrix elements are obtained using the diatomics-in-molecules method. The relative Li−Li 2 + motion along the pathways is predicted to be inefficient in causing nonadiabatic transitions from the ground state to the first excited state of the system.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 66 (1985), S. 405-414 
    ISSN: 1432-2234
    Keywords: Nonadiabatic coupling ; crude chemical model
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Nonadiabatic coupling between the lowest two singlet potential energy surfaces of the Li-Li 2 + system is calculated using the diatomics-in-molecules method. Location of nonadiabatic regions in the configuration space of Li-Li 2 + and their analysis is used to estimate those inner and translational states of the reactants which can lead to nonadiabatic behavior.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 593-601 
    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 new procedure for construction of spin-adapted DIM bases is described. The procedure is based on the direct diagonalization approach, is quite general, and seems to be especially suited for computer implementation. The structure of the bases obtained by the procedure appears to be favorable for performing symmetry operations necessary in setting up the Hamiltonian matrices in semiempirical applications of the DIM method.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 441-448 
    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 17O and 2H quadrupole coupling constants of rovibrational levels of 17O1H+, 17O2H+, and 16O2H+ in their X3Σ- state have been calculated from molecular wave functions that explicitly describe nuclear motion. The 17O quadrupole coupling is predicted to be strong and its vibrational dependence differs from that known for other nuclei A in the first-row hydrides AH or AH+. The deuterium coupling in 17O2H+ and 16O2H+ is found to be weak and its behavior is similar to that of other first-row hydrides. The change with rotational excitation is unimportant. The quadrupole hyperfine patterns of 17O2H+ in its ground state are dominated by the strong oxygen coupling. © 1996 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 543-550 
    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: Vibrational population factors for the nascent Penning ions HD+ (v′)(… He) and energy of the corresponding Penning electrons are calculated for the ionization event He(23S)(SINGLEBOND)HD(v′ = 0) → [He … HD+(v′)] + e- taking place at a range of the He*(SINGLEBOND)HD separations and orientations accessible by the system during thermal energy collisions. The vibrational population factors are obtained from the local widths of the He(23S)(SINGLEBOND)HD(v′ = 0, N) state with respect to autoionization to HD+(… He) in its v′th vibrational level. The initial overall picture of the autoionization event is consistent with the He(23S)(SINGLEBOND)H2(v′ = 0) one. On the other hand, the vibrational population factors are different from the approximate average populations used in initial model theoretical considerations about the Penning processes in the system. Variation of the calculated considerations about the Penning processes in the system. Variation of the calculated quantities with changes in the He*(SINGLEBOND)HD separations and orientations is found to be smooth enough to guarantee that the present data might form a sound basis for construction of analytical representations of the corresponding 2D surfaces and for future study of the dynamics of the collision system. © 1996 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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