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- W1993396514 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." @default.
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- W1993396514 date "2014-01-01" @default.
- W1993396514 modified "2023-09-23" @default.
- W1993396514 title "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" @default.
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- W1993396514 doi "https://doi.org/10.4028/www.scientific.net/amr.881-883.187" @default.
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