CALCULATION OF THE POTENTIAL ENERGIES AND TRANSITION DIPOLE-MOMENTS OF THE KHG PAIR

被引：11

作者：

CZUCHAJ, E

REBENTROST, F

STOLL, H

PREUSS, H

机构：

[1] UNIV STUTTGART,INST THEORET CHEM,W-7000 STUTTGART 80,GERMANY

[2] UNIV GDANSK,INST THEORET PHYS & ASTROPHYS,PL-80952 GDANSK,POLAND

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 199卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(92)80047-F

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：

Potential energies for the ground state and several excited states of the KHg system have been calculated based on the MRCI(SD) procedure for the valence electrons, while the core electrons are represented by semi-empirical l-dependent pseudopotentials. The spin-orbit coupling has not been considered. Dipole moments for the transitions from the ground state to a few excited states as a function of internuclear separation have been evaluated.

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页码：47 / 54

页数：8

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