ADIABATIC POTENTIAL CURVES FOR THE KZN AND KCD EXCIMERS

被引：5

作者：

CZUCHAJ, E

REBENTROST, F

STOLL, H

PREUSS, H

机构：

[1] UNIV STUTTGART,INST THEORET CHEM,D-70550 STUTTGART 80,GERMANY

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

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 218卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(94)00023-9

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：

Adiabatic potential curves for the ground state and several excited states of the KZn and KCd excimers have been calculated using the MRCI(SD) pseudopotential method. The valence electrons of the system are treated explicitly, whereas the atomic cores are simulated by semi-empirical energy adjusted pseudopotentials. The spin-orbit coupling has not been considered. Dipole moments for the transitions between the ground state and a few lowest excited states as a function of internuclear separation have also been calculated.

引用

页码：454 / 461

页数：8

共 17 条

[1] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].