A global ab initio potential energy surface for F+H2→HF+H

被引：46
|
作者：
Xu, Chuan-xiu
Xie, Dai-qian [1 ]
Zhang, Dong-hui
机构：
[1] Nanjing Univ, Inst Theoret & Computat Chem, Lab Mesoscop Chem, Sch Chem & Chem Engn, Nanjing 210093, Peoples R China
[2] Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
来源：
CHINESE JOURNAL OF CHEMICAL PHYSICS | 2006年 / 19卷 / 02期
关键词：
potential energy surface; multi-reference configuration interaction; spin-orbit coupling; FH2;
D O I：
10.1360/cjcp2006.19(2).96.3
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：
A global three dimensional potential energy surface for the F+H-2 -> HF+H reaction has been developed by spline interpolation of about 15,000 syminetry-unique ab initio points, obtained from the multi-reference configuration interaction level with Davidson correction using the aug-cc-pV5Z basis set. In the entrance channel the spin-orbit coupling energy is also included.
引用
收藏
页码：96 / 98
页数：3
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