| The Nature of Bonding in WC and WN |
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| 作者姓名： | Xue Mei GAO* Shi Xi LIU Xiao Guang XIE Huai CAO Shu Shan DAI |
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| 作者单位： | Xue Mei GAO1*，Shi Xi LIU2，Xiao Guang XIE1，Huai CAO2，Shu Shan DAI1 1Department of Chemistry，Yunnan University Kunming 650091 2Modern Biological Center，Yunnan University Kunming 650091 |
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| 摘 要： | The theoretical study of small molecules containing transition metal atoms is one of the most active areas in quantum chemistry1. Very extensive studies have been done on first and second row transition metal hydrides2,3, oxides4-6 and the transition metal dimers7-9. But theoretical studies on the third row transition metal compounds are comparatively scarce.Tungsten is an important element for catalytic reactions, and the knowledge of the interaction between W and C/N atom has basis importan…
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The Nature of Bonding in WC and WN |
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| Xue Mei GAO*,Shi Xi LIU,Xiao Guang XIE,Huai CAO,Shu Shan DAI .The Nature of Bonding in WC and WN[J].Chinese Chemical Letters,2001(7). |
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| Authors: | Xue Mei GAO Shi Xi LIU Xiao Guang XIE Huai CAO Shu Shan DAI |
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| Institution: | Xue Mei GAO1*,Shi Xi LIU2,Xiao Guang XIE1,Huai CAO2,Shu Shan DAI1 1Department of Chemistry,Yunnan University Kunming 650091 2Modern Biological Center,Yunnan University Kunming 650091 |
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| Abstract: | |
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| Keywords: | WC and WN nature of bonding molecular constants CASSCF FOCI |
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