Ab initio calculations of H2-H2 potential surfaces near the van der Waals minimum |
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| Affiliation: | 1. Center for Excellence in Regional Atmospheric Environment, Institute of Urban Environment, Chinese Academy of Sciences, Xiamen, China;2. College of Chemistry, Chemical Engineering and Environment, Minnan Normal University, Zhangzhou 363000, China;3. Fujian Provincial Key Laboratory of Modern Analytical Science and Separation Technology, Minnan Normal University, Zhangzhou 363000, China;4. Fujian Province University Key Laboratory of Pollution Monitoring and Control, Minnan Normal University, Zhangzhou 363000, China;5. Key Lab of Urban Environment and Health, Institute of Urban Environment, Chinese Academy of Sciences, Xiamen, China;6. University of Chinese Academy of Sciences, Beijing, China;7. Environmental Monitoring Center of Fujian, Fuzhou, China;8. Fujian Meteorological Science Institute, Fujian Key Laboratory of Severe Weather, Fuzhou, China |
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| Abstract: | The interaction energy between two hydrogen molecules near the van der Waals minimum is computed, for four relative orientations, and for intermolecular distances ranging from 5.5 to 16 au. A partially optimized basis set limited to 52 independent gaussian functions was used throughout the energy calculations. A new method based on the polarized atomic orbital technique has been used to reduce subsequently the size of the CI calculations which makes this method tractable for heavier molecular systems than H2-H2. |
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