Ab initio finite-field transition moment calculations

被引：3

作者：

Adamson, SO ^{[1
]}

Zaitsevskii, A ^{[1
]}

Stepanov, NF ^{[1
]}

机构：

[1] Moscow MV Lomonosov State Univ, Dept Chem, Lab Mol Struct & Quantum Mech, Moscow 119899, Russia

来源：

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS | 1998年 / 31卷 / 24期

关键词：

D O I：

10.1088/0953-4075/31/24/009

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

The finite-field perturbation theory is applied to the ab initio calculations of electronic transition dipole moments in molecules. The results are less sensitive to the level of electron correlation treatment than the directly computed electric dipole off-diagonal matrix elements. The finite-field approach can provide a substantial gain in accuracy when simple MCSCF electronic wavefunctions are used.

引用

页码：5275 / 5280

页数：6

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