An improved ab initio potential energy surface for N2-N2

被引：18
|
作者：
Jafari, MHK [1 ]
Maghari, A [1 ]
Shahbazian, S [1 ]
机构：
[1] Univ Tehran, Dept Chem, Tehran, Iran
来源：
CHEMICAL PHYSICS | 2005年 / 314卷 / 1-3期
关键词：
N-2; dimer; intermolecular potential surface; MP2; method;
D O I：
10.1016/j.chemphys.2005.03.009
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 new four-dimensional potential energy surface has been developed for N-2 dimer. Ab initio calculations were performed with the cc-pVXZ correlation consistent basis set. For calculating the PES of the N2 dimer, we have chosen to follow the supermolecular Moller-Plesset perturbation theory up to second order (MP2). Our MP2 results show that the most stable structure of N-2 dimer is the slipped parallel form with theta(a). = 50, theta(b) = 50, phi= = 0 conformation with 7.7 a.u. and 487.6 mu H values of equilibrium distance and energy. (c) 2005 Elsevier B.V. All rights reserved.
引用
收藏
页码：249 / 262
页数：14
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