Molecular Transition Moment Calculations Using the Intermediate Operator Quasidegenerate Perturbation Theoryстатья
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Дата последнего поиска статьи во внешних источниках: 27 мая 2015 г.
Аннотация: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.