The Nature of Bonding in WC and WN

The Nature of Bonding in WC and WN

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摘要 The nature of bonding in the title compounds has been studied by using CASSCF and FOCI techniques. The ground states of WC and WN are found to be 3Δ and 4∑- state arising primarily from:...1(22(21(41(13(1 and ...1(22(21(41(23(1 configuration respectively. WC shows a strong character of covalent bond while WN have obvious character of ionic bond and the dissociation energy of WN is larger than that of WC (6.15 and 5.41 eV respective). The nature of bonding in the title compounds has been studied by using CASSCF and FOCI techniques. The ground states of WC and WN are found to be 3Δ and 4∑- state arising primarily from:...1(22(21(41(13(1 and ...1(22(21(41(23(1 configuration respectively. WC shows a strong character of covalent bond while WN have obvious character of ionic bond and the dissociation energy of WN is larger than that of WC (6.15 and 5.41 eV respective).

作者 Xue Mei GAO Shi Xi LIU Xiao Guang XIE Huai CAO Shu Shan DAI

机构地区 Department of Chemistry Modern Biological Center

出处《Chinese Chemical Letters》 SCIE CAS CSCD 2001年第7期655-658,共4页 中国化学快报(英文版)

关键词 WC and WN nature of bonding molecular constants CASSCF FOCI WC and WN nature of bonding molecular constants CASSCF FOCI

分类号 O641 [理学—物理化学]

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Chinese Chemical Letters

2001年第7期

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