SPECTROSCOPIC CONSTANTS AND POTENTIAL-ENERGY CURVES OF ELECTRONIC STATES OF LAH

被引：24

作者：

DAS, KK

BALASUBRAMANIAN, K

机构：

[1] Department of Chemistry, Arizona State University, Tempe

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 172卷 / 05期

关键词：

D O I：

10.1016/S0009-2614(90)87129-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：

Spectroscopic parameters (re, Te, ωe, D3, μe) and potential energy curves are computed for the low-lying states of LaH using complete active space MCSCF (CASSCF) followed by second-order configuration interaction (SOCI) calculations. Relativistic CI (RCI) calculations were carried out to study the effect of spin-orbit coupling on five low-lying λ-s states. The ground state of LaH is found to be of 1Σ+ symmetry with re = 2.08 Å, ωe=1433 cm-1, De=2.60 eV, and μe=2.42 D. The experimentally observed B↔ C→A, and b↔a band systems are reassigned as B 1Π(II)↔X 1Σ+, C 1Π(III)→X 1Σ+, and b 3Δ(III)↔a 3Π transitions. © 1990.

引用

页码：372 / 378

页数：7

共 18 条

[1] REACTION OF CR+,MN+,FE+,CO+, AND NI+ WITH O-2 AND N2O - EXAMINATION OF THE TRANSLATIONAL ENERGY-DEPENDENCE OF THE CROSS-SECTIONS OF ENDOTHERMIC REACTIONS [J].