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  • 1985-1989  (2)
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Years
Year
  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 4661-4667 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Potential energy and dipole moment functions for the ground states of SH, SH+, and SH− have been calculated from highly correlated electronic wave functions. The electric dipole moments in the vibrational ground states of 32SH, 32SH+, and 32SH− are calculated to be 0.74, 1.29, and 0.27 D, and the rotationless rates of spontaneous emission A10 to be 1, 52, and 75 s−1, respectively. The predicted transition probabilities between the low lying vibrational states of the electronic ground state of SH and SD are among the smallest so far known for dipole allowed rotation-vibration transitions. The calculated A–X transition probabilities in SH confirm recent indirect determinations of the radiative lifetimes and absorption oscillator strengths in the predissociating v'=0 level of the A state. The 4Σ− state is calculated to intersect the A 2Σ+ state at R=3.1 a.u., between the classical turning points of v'=0 and 1 in the A state.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 5784-5791 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In order to calculate frequency dependent polarizabilities, time dependent perturbation theory for MC-SCF wave functions has been used and a significant part of the correlation contribution is accounted for. Explicit formulas for the coefficients of the system of linear equations to be solved have been given. The results reported for α(ω) of He, H2, Ne, HF, H2O, NH3, and CH4 show that in the case of the two electron systems excellent results can be obtained and that in the case of the ten electron systems with 45-configuration wave functions about 80% of the correlation contribution for ω=0 have been included. The absolute accuracy for the latter case is in the range of 4% to 9.5%. For large ω values the experimental polarizability increases slightly more than the calculated values.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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