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Intermolecular Interaction Potentials of CH4-Ne Complex Calculated with Local Density Approximation Methods
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| BAI Yu-Lin1,2;CHENG Xiao-Hong2;CHEN Xiang-Rong1;YANG Xiang-Dong1;ZHU Jun1 |
| 1Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
2Department of Electronic Information Science and Technology, Yibin University, Yibin 644000 |
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| Cite this article: |
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BAI Yu-Lin, CHENG Xiao-Hong, CHEN Xiang-Rong et al 2004 Chin. Phys. Lett. 21 1048-1050 |
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Abstract The intermolecular interactions potentials for two configurations of CH4-Ne complex are calculated with local density approximation methods in the frame of density functional theory. It is found that the calculated potentials have two minima when the distance between the carbon atom of CH4 and the Ne atom takes R = 5.80 a.u. and 6.20 a.u. for both the two configurations. For the edge configuration, the corresponding depth of the potential is 0.0669536 eV and 0.0671416 eV. For the face configuration, the corresponding depth of the potential is 0.0737956 eV and 0.0645506 eV. The global minimum occurs at R = 5.80 a.u. for the face configuration with a depth of the potential 0.0737956 eV. The depths of our calculation are in better agreement with the experimental data than the quantum chemical calculation approach, while the position of minimum potential for our calculation is underestimated.
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| Keywords:
34.20.Gj
71.15.Mb
31.15.Ar
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Published: 01 June 2004
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| PACS: |
34.20.Gj
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(Intermolecular and atom-molecule potentials and forces)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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31.15.Ar
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