A theoretical study on the gas phase reaction of La+ with CS2

被引：4
|
作者：
Li, Tao Hong [1 ]
Wang, Chuan Ming [2 ]
Liu, Xiang Yi [1 ]
Xie, Xiao Guang [3 ]
机构：
[1] SW Forestry Univ, Dept Chem, Kunming 650224, Yunnan, Peoples R China
[2] Honghe Univ, Dept Biol, Menzi 661100, Peoples R China
[3] Yunnan Univ, Dept Chem, Kunming 650091, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2008年 / 861卷 / 1-3期
基金：
中国国家自然科学基金;
关键词：
lanthanum ion; carbondisulfide; mechanism; insertion; surface crossing;
D O I：
10.1016/j.theochem.2008.04.018
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 reaction of La+ with CS2 has been investigated at B3LYP and CCSD(T) levels of theory. The reaction mechanisms have been explored in detail on both triplet and singlet potential energy surfaces. The experimentally observed product LaS+ has been explained by the dissociation of the identified C-S bond insertion intermediate S-La-C-S+. The spin-forbidden reaction La+(F-3) + CS2 -> LaS+((3)Sigma) + CS ((1)Sigma) was found.) + CS ((1)Sigma). to be energetically much favorable than the spin-allowed reaction La+(F-3) + CS2 -> LaS+((1)Sigma) According to the identified reaction mechanisms, the triplet-singlet surface crossing is suggested and the crossing region is approximately determined. The experimental result that the product LaS+ was observed at low-energy reaction condition has been rationalized. (C) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码：142 / 146
页数：5
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