On the ground electronic states of TiF and TiCl

被引：25

作者：

Boldyrev, AI ^{[1
]}

Simons, J ^{[1
]}

机构：

[1] Univ Utah, Dept Chem, Salt Lake City, UT 84112 USA

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 1998年 / 188卷 / 02期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1006/jmsp.1997.7512

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The low-lying electronic states of TiF and TiCl have been studied using high level nb initio techniques. Both are found to have two low-lying excited electronic states, (4) Sigma(-) (0.080 eV (TiF) and 0.236 eV (TiCl)) and (2) Delta (0.266 eV (TiF) and 0.348 eV (TiCl)), and (4) Phi ground states at the highest CCSD(T)/6-311++G(2d,2f) level of theory. Our theoretical predictions of (4) Phi ground electronic states for TiF and TiCl support recent experimental findings by Ram and Bernath, and our calculated bond lengths and vibrational frequencies are in reasonable agreement with their experimental data. (C) 1998 Academic Press.

引用

页码：138 / 141

页数：4

共 28 条

[1] THEORETICAL INVESTIGATION OF THE LOW-LYING ELECTRONIC STATES OF TIH [J].