ON THE DIPOLE-MOMENT OF PBO

被引：17

作者：

DOLG, M

NICKLASS, A

STOLL, H

机构：

[1] Institut für Theoretische Chemie, Universität Stuttgart, 70550 Stuttgart

来源：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 99卷 / 05期

关键词：

D O I：

10.1063/1.466158

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Pseudopotential calculations have been performed for the dipole moment of the PbO molecule, including core-polarization and spin-orbit contributions. Agreement to approximately 0.1 a.u. is achieved with accurate relativistic all-electron calculations as well as. experimental results, at the self-consistent-field and valence-correlated levels, respectively.

引用

页码：3614 / 3616

页数：3

共 27 条

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PITZER RM, PROGRAMS ARGOS CNVRT

[22] MEDIUM-SIZE POLARIZED BASIS-SETS FOR HIGH-LEVEL CORRELATED CALCULATIONS OF MOLECULAR ELECTRIC PROPERTIES [J].