Theoretical study of XPO (X=H,F,Cl,Br) molecules: Structural and molecular properties

被引：9
|
作者：
Puzzarini, Cristina [1 ]
机构：
[1] Univ Bologna, Dipartimento Chim G Ciamician, I-40126 Bologna, Italy
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2006年 / 780-81卷
关键词：
HPO; phosphoryl halide; PO; ab initio theory; equilibrium structure; molecular properties;
D O I：
10.1016/j.molstruc.2005.06.042
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：
A theoretical study has been performed on the ground state of XPO systems, where X=H, F, Cl, and Br. Structural and molecular properties have been calculated at high level of theory: the CCSD(T) method in conjunction with a hierarchical series of correlation consistent basis sets has been employed. Extrapolation to complete basis set as well as core-valence and scalar relativistic effects have been considered. (c) 2005 Elsevier B.V. All rights reserved.
引用
收藏
页码：238 / 246
页数：9
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