Molecular Transition Moment Calculations Using the Intermediate Operator Quasidegenerate Perturbation Theory

A.V. Zaitsevskii and A.I. Dement’ev
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A.V. Zaitsevskii: Laboratory of Molecular Structure and Quantum Mechanics, Chemical Department, Moscow State University, Leninskie Gory, 119899 Moscow, USSR
A.I. Dement’ev: All-Union Research Center for Surface and Vacuum Investigations, 2 Andreevskaya nab., 117334 Moscow, USSR

International Journal of Modern Physics C (IJMPC), 1991, vol. 02, issue 01, 546-548

Abstract: We developed a procedure for molecular transition one-electron property calculations based on the simple second-order QDPT approximation for the intermediate Hamiltonian and corresponding first-order approximation for intermediate effective property operators. To test its abilities, a series of transition moment calculations for simple molecules was performed and the results were compared with CI results.

Date: 1991
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DOI: 10.1142/S012918319100086X

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