Potential energy surfaces for the reaction of B+ (1S,3P) with H2 using spin-coupled VB theory: Asymptotic regions of the surfaces |
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| Affiliation: | 1. National Center for Tea Plant Improvement, Key Laboratory of Biology, Genetics and Breeding of Special Economic Animals and Plants, Ministry of Agriculture and Rural Affairs, Tea Research Institute, Chinese Academy of Agricultural Sciences, Hangzhou 310008, China;2. Institute of Nuclear Agricultural Sciences, Key Laboratory of Nuclear Agricultural Sciences of Ministry of Agriculture and Rural Affairs and Zhejiang Province, College of Agriculture and Biotechnology, Zhejiang University, Hangzhou 310058, China;3. Plant Biology Laboratory, Salk Institute for Biological Studies, La Jolla, CA 92037, USA;4. Howard Hughes Medical Institute, Salk Institute for Biological Studies, La Jolla, CA 92037, USA |
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| Abstract: | We present spin-coupled VB calculations for the asymptotic regions of the potential surfaces for the (B + H2)+ system. A large basis set is used and great care has been taken to ensure that all states lying within 13 eV of the BH+(X2Σ+) + H ground state are well described. A total of 592 spin-coupled structures (fully coupled configurations) was used. These calculations show a significant improvement over previous work. The present surfaces, at least in the regions studied here, appear to be of chemical accuracy. Having established the reliability of our calculations, further studies will concentrate on the inner regions of the surfaces - preferably in conjunction with dynamical studies. |
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