Structure and Potential Energy Function of PCIx (X=1,2) Molecular Ground State

CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2012, Vol. 29 ›› Issue (1): 139-144.

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Structure and Potential Energy Function of PCI_x (X=1,2) Molecular Ground State

HAN Xiaoqin^1,2, XIAO Xiajie^1,3, LIU Yufang¹

1. Department of Physics, Henan Normal University, Xinxiang 453007, China;
2. Department of Physics, Shangqiu Normal College, Shangqiu 476000, China;
3. Henan Quality Polytechnic, Pingdingshan 467000, China

Received:2011-02-24 Revised:2011-05-24 Online:2012-01-25 Published:2012-01-25

Abstract

Abstract: QCISD method is used to optimize possible ground-state structures of PCl and PCl₂ molecule with multiple basis sets. Dissociation energy, harmonic frequency and force constants are calculated with 6-311 + G (dr) and 6-311G (dr) basis sets, respectively. They agree with experimental observations well. Potential energy functions of PCl₂ are derived from many-body expansion theory. Potential energy curves verify structure characteristics and potential depth. Cl+ PCl and P + ClCl based on molecular reaction potential energy surface are discussed. It describes molecular reaction dynamics successfully.

Key words: PCI_x(X=1,2), structure, potential energy function

CLC Number:

O561.1

HAN Xiaoqin, XIAO Xiajie, LIU Yufang. Structure and Potential Energy Function of PCI_x (X=1,2) Molecular Ground State[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2012, 29(1): 139-144.

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Structure and Potential Energy Function of PCI_x (X=1,2) Molecular Ground State

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