Cyclic-N3.: I.: An accurate potential energy surface for the ground doublet electronic state up to the energy of the 2A2/2B1 conical intersection

被引:44
作者
Babikov, D
Zhang, P
Morokuma, K
机构
[1] Marquette Univ, Dept Chem, Milwaukee, WI 53201 USA
[2] Emory Univ, Dept Chem, Atlanta, GA 30322 USA
关键词
D O I
10.1063/1.1780158
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 sophisticated adiabatic ground electronic state potential energy surface for a pure nitrogen ring (cyclic-N-3) molecule is constructed based on extensive high-level ab initio calculations and accurate three-dimensional spline representation. Most of the important features of the potential energy surface are presented using various reduced dimensionality slices in internal hyperspherical coordinates as well as full dimensional isoenergy surfaces. Very significant geometric phase effects are predicted in the spectra of rotational-vibrational states of cyclic-N-3. (C) 2004 American Institute of Physics.
引用
收藏
页码:6743 / 6749
页数:7
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