A THEORETICAL REINVESTIGATION OF THE A-(1)PI(U) STATE OF N-2(2+)

被引：25
作者：
BENNETT, FR
机构：
[1] Institut für Physikalische Chemie der Universität Basel, CH-4056 Basel
来源：
CHEMICAL PHYSICS | 1995年 / 190卷 / 01期
关键词：
D O I：
10.1016/0301-0104(94)00348-E
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, semi-empirically scaled potential energy surface for the A(1) Pi(u) state of N-2(2+) has been developed based on spectroscopic constants and high level ab initio calculations. The scaled surface was used to determine the extent to which conventional ab initio methods underestimate barrier heights and widths of quasibound, diatomic, dication potential energy functions. It was also used to reinvestigate the dissociation dynamics of the A1 Pi(u) state of N-2(2+).
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页码：53 / 60
页数：8
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