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Molecular Transition Moment Calculations Using the Intermediate Operator Quasidegenerate Perturbation Theory

Author

Listed:
  • 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)

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.

Suggested Citation

  • A.V. Zaitsevskii & A.I. Dement’Ev, 1991. "Molecular Transition Moment Calculations Using the Intermediate Operator Quasidegenerate Perturbation Theory," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 2(01), pages 546-548.
    • Handle: RePEc:wsi:ijmpcx:v:02:y:1991:i:01:n:s012918319100086x
    DOI: 10.1142/S012918319100086X
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