Analytical fittings for the global potential energy surface of the ground state of methylene

Jen-Shiang Yu, Sue Ying Chen, Chin Hui Yu*

*Corresponding author for this work

研究成果: Article同行評審

5 引文 斯高帕斯(Scopus)

摘要

The fitting strategies do not have any consideration about symmetry factors and provides a full description of continuity over the entire region, from the ground state of CH2 to the ground states of three separate atoms. From ab initio results, the bond lengths can be divided into three approximate ranges: near the equilibrium bond length, medium range, and very long distance from the equilibrium. Thus, there were six combinations considering the relative energy with respect to the bond angle. Each region have its own properties.

原文English
頁(從 - 到)582-594
頁數13
期刊Journal of Chemical Physics
118
發行號2
DOIs
出版狀態Published - 8 一月 2003

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