| Ab initio potential energy surface and excited vibrational states for the electronic ground state of Li_2H |
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| 作者姓名： | 鄢国森 先晖 谢代前 |
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| 作者单位： | Department of Chemistry，Sichuan University，Chengdu 610064，China，Department of Chemistry，Sichuan University，Chengdu 610064，China，Department of Chemistry，Sichuan University，Chengdu 610064，China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (grant No. 29673029)，by the Special Doctoral Research Foundation of the State Education Commission of China |
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| 摘 要： | A 285-pomt multi-reference configuration-interaction involving single and double excitations ( MRS DCI) potential energy surface for the electronic ground state of L12H is determined by using 6-311G (2df,2pd)basis set.A Simons-Parr-Finlan polynomial expansion is used to fit the discrete surface with a x2 of 4.64×106 The equn librium geometry occurs at Rc=0.172 nm and,LiHL1=94.10°.The dissociation energy for reaction I2H(2A)→L12(1∑g)+H(2S) is 243.910 kJ/mol,and that for reaction L12H(2A')→HL1(1∑) + L1(2S) is 106.445 kl/mol The inversion barrier height is 50.388 kj/mol.The vibrational energy levels are calculated using the discrete variable representation (DVR) method.
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Ab initio potential energy surface and excited vibrational states for the electronic ground state of Li_2H |
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| YAN Guosen XIAN Hui XIE Daiqian.Ab initio potential energy surface and excited vibrational states for the electronic ground state of Li_2H[J].Science in China(Chemistry),1997(4). |
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| Authors: | YAN Guosen XIAN Hui XIE Daiqian |
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| Abstract: | |
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| Keywords: | Li2H potential energy function MRSDCI vibrational states |
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