期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 104, 期 11, 页码 2308-2325出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp992985g
关键词
-
The electronic energies of the lowest (3)A' and (3)A states of the O(P-3) + H-2 system were calculated for 951 geometries using MOLPRO. The calculations were titled by a rotating Morse splint method and independently by a generalized London-Eyring-Polanyi-Sato (LEPS) doubie-polynomial method. A higher accuracy calculation for 112 of these geometries was also performed for both (3)A' and (3)A to obtain correction potential energy surfaces (PESs) used to raise the accuracy of the original surfaces to about 0.3 kcal/mol. The resulting fitted PESs are presented and compared to each other and to a previous empirical LEPS surface.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据