CALCULATION OF THE INTERACTION ENERGIES FOR THE ZNHG AND ZNCD SYSTEM

被引：12

作者：

CZUCHAJ, E

REBENTROST, F

STOLL, H

PREUSS, H

机构：

[1] UNIV STUTTGART,INST THEORET CHEM,D-70569 STUTTGART 80,GERMANY

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

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 212卷 / 05期

关键词：

D O I：

10.1016/0009-2614(93)87241-T

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：

Semi-empirical l-dependent pseudopotentials have been used in the MRCI(SD) calculation of the adiabatic potentials and dipole transition moments for the ZnHg and ZnCd pairs. Only the valence electrons of the system are treated explicitly. The atomic cores are simulated by the energy-adjusted pseudopotentials. The spin-orbit coupling has not been considered.

引用

页码：534 / 542

页数：9