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Density Functional (B3LYP)and the Second–Order Møller–Plesset (MP2) Theoretical Method Investigate the Geometric Configurations of the D…CO (D=He, Ne, Ar, Kr and Xe) Complexes

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Abstract:

Density functional (B3LYP)and the second–order Møller–Plesset (MP2) theoretical method with differentbasis sets are used to investigate the geometricconfigurations of the D…CO (D=He, Ne, Ar, Kr andXe) complexes. The results showed that C end of the CO molecule can close and interact with D atom and formstable van der Waals complex, so does the O end of the CO molecule. It issuggested that the interaction between CO and D atom is not electrostaticinteraction in nature. The harmonic frequency analysesand Mulliken charge distributions of five complexes were performed at the MP2/aug-cc-pvtz/DGDZVPlevel.

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Periodical:

Advanced Materials Research (Volumes 881-883)

Pages:

187-191

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.881-883.187

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Online since:

January 2014

Authors:

Kun Yuan, Yuan Cheng Zhu, Liu Liu

Keywords:

Density Functional, Geometric Configurations, Second-Order Møller-Plesset, Van Der Waals Complexes

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