Ab initio calculations of spin-orbit coupling in the SnH+4 ion |
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| Affiliation: | 1. Laboratoire de Chimie Structurale, ERA 895, Faculté des Sciences, 64000 Pau, France;2. Laboratoire de Physique Quantique, Université Paul Sabatier, 31062 Toulouse, France;1. School of Materials Science and Engineering, Gwangju Institute of Science and Technology, Gwangju 61005, Republic of Korea;2. Center for Theragnosis, Biomedical Research Institute, KIST, Seoul 02792, Republic of Korea;1. Institute of Plant Science and Resources, Okayama University, Kurashiki 710-0046, Japan;2. School of International Environmental Science, The University of Kitakyushu, Kitakyushu 808-0135, Japan;3. Faculty of Health Sciences, Univerisiti Kebangsaan Malaysia, Kuala Lumpur, Malaysia;1. Institute for Advanced Studies, Engineering Research Center of Organosilicon Compounds & Materials, Ministry of Education, Wuhan University, Wuhan 430072, China;1. Beijing National Laboratory for Molecular Sciences (BNLMS), Key Laboratory of Bioorganic Chemistry and Molecular Engineering of Ministry of Education, College of Chemistry, Peking University, Beijing 100871, China;1. Borneo Research on Algesia Inflammation and Neurodegeneration (BRAIN) Group, Faculty of Medicine and Health Sciences, Universiti Malaysia Sabah, Jalan UMS, Kota Kinabalu 88400, Sabah, Malaysia;2. Department of Chemistry, Government College University Faisalabad, 38000, Pakistan;3. School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China;4. Faculty of Pharmacy, Universiti Teknologi MARA Cawangan Selangor Kampus Puncak Alam, Bandar Puncak Alam 42300, Selangor D. E., Malaysia;5. Atta-ur-Rahman Institute for Natural Product Discovery (AuRIns), Universiti Teknologi MARA Cawangan Selangor Kampus Puncak Alam, Bandar Puncak Alam 42300, Selangor D. E., Malaysia |
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| Abstract: | Ab initio configuration interaction calculations (CI) have been performed in order to evaluate the spin-orbit coupling associated with the Jahn-Teller distortion of the SnH+4 ion. Optimizing all geometric parameters at the CI (MP2) level leads to two stable forms, C3v and C2v. Spin-orbit coupling, which is 0.29 eV for the tetrahedral form of SnH+4, decreases sharply with distortion by vibronic interaction and becomes very low in stable forms. |
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