Structure and potential energy functionof XF2(X=B,N) molecular ground state
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Published:2011
Issue:6
Volume:60
Page:063102
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ISSN:1000-3290
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Container-title:Acta Physica Sinica
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language:
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Short-container-title:Acta Phys. Sin.
Author:
Xiao Xia-Jie ,Han Xiao-Qin ,Liu Yu-Fang ,
Abstract
Based on the Gaussian03 calculation software, QCISD method is used to optimize the possible ground-state structures of XF2(X=B,N) molecules with the different basis sets. On this basis, the resonant frequencies and force constants are calculated with the D95(df, pd) and D95+(df, pd) basis sets respectively. The potential energy functions of XF2(X=B,N) are derived from the many-body expansion theory. At the same time, according to the potential energy functions, three equivalent potential energy diagrams for the XF2(X=B,N) ground states are drawn. The potential energy surface is verified to be consistent with the three atomic molecular geometry. The structures and the features of XF2(X=B,N) can correctly reappear on the potential surface.
Publisher
Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
Subject
General Physics and Astronomy
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