ELECTRONIC-STRUCTURE OF BACL

被引：6
|
作者：
MA, ZX
DAI, SS
机构：
[1] Department of Chemistry, Yunnan University, Kunming
来源：
CHEMICAL PHYSICS LETTERS | 1990年 / 166卷 / 04期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1016/0009-2614(90)85051-D
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：
The electronic structure of the low-lying states X2 Σ+, A′ 2Δ and A 2Π of BaCl is investigated using the complete active space self-consistent-field (CASSCF) method. The spectroscopic parameters (Re, ωe, ωexe, and Te) are determined. The results demonstrate that the A′ 2Δ state is the first excited state and that the 5d AOs of the barium atom have an important effect on the σ-bonding of BaCl. © 1990.
引用
收藏
页码：404 / 407
页数：4
相关论文
共 50 条
  • [11] ON THE ELECTRONIC-STRUCTURE OF BICYCLOTETRAPHOSPHABUTANE
    SCHOELLER, WW
    LERCH, C
    PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 1983, 18 (1-3) : 450 - 450
  • [12] ELECTRONIC-STRUCTURE OF SCN
    TRAVAGLINI, G
    MARABELLI, F
    MONNIER, R
    KALDIS, E
    WACHTER, P
    PHYSICAL REVIEW B, 1986, 34 (06): : 3876 - 3882
  • [13] ELECTRONIC-STRUCTURE OF ETHYNYLTHIOPHENES
    NOVAK, I
    NG, SC
    FANG, JY
    MOK, CY
    HUANG, HH
    JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (03): : 748 - 751
  • [14] ELECTRONIC-STRUCTURE OF MNP
    YANASE, A
    HASEGAWA, A
    JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1980, 13 (10): : 1989 - 1993
  • [15] ELECTRONIC-STRUCTURE OF MNSB
    COEHOORN, R
    HAAS, C
    DEGROOT, RA
    PHYSICAL REVIEW B, 1985, 31 (04): : 1980 - 1996
  • [16] ELECTRONIC-STRUCTURE OF A TREE
    ZIMAN, JM
    JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1973, 6 (19): : L361 - L362
  • [17] ON THE ELECTRONIC-STRUCTURE OF SURFACES
    FRIEDEL, J
    VIDE-SCIENCE TECHNIQUE ET APPLICATIONS, 1980, 35 (203): : 215 - 231
  • [18] ELECTRONIC-STRUCTURE OF SULFANILAMIDES
    GRECHISHKIN, VS
    GRECHISHKINA, RV
    STAROVOITOVA, OV
    JOURNAL OF STRUCTURAL CHEMISTRY, 1985, 26 (06) : 948 - 951
  • [19] THE ELECTRONIC-STRUCTURE OF SILICON
    DEUTSCH, M
    PHYSICS LETTERS A, 1991, 153 (6-7) : 368 - 372
  • [20] ELECTRONIC-STRUCTURE OF FERROCENE
    HENDRICKSON, DN
    INORGANIC CHEMISTRY, 1972, 11 (05) : 1161 - +
12345