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The nature of bonding in IrC

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Chinese Chemical Letters 1998年第12期9卷 0-0,0-0页

作者： Xiao Guang XIE Huai CAO (Modem Biological Center, Yunnan University, Kunming 650091)Xian Jun BI (Department of Chemistry, Yunnan Normal University, Kunming 650092)Shu Shan Dai (Department of Chemistry, Yunnan University, Kunndng 650091) Modern Biological Center Yunnan University Kunming 650091 China Department of Chemistry Yunnan Normal University Kunming 650092 China Department of Chemistry Yunnan University Kunming 650091 China

The nature of bonding in the title compound has been stUdied by using CASSCF andFOCI techniques. The ground state of IrC has been found to be 2△ arising primarilyfrom:.. 1σ2 2σ2 1π4 1δ3 3σ2 configuration, which forms a triple bond between Ir and C atoms (one σ;two π). The lowest quartet state is 4Φ state which has the configuration:... 1σ2 2σ2 1π4 1δ3 2π1 3σ2 andlies higher than the ground state by 1 .25eV. The molecular constants of the ground state calculatedat CASSCF level by using Morse's mode are: Re=1.6904A, De=4.86eV, We=1139cm-1, andB0=0.5219cm-1 comparable with the spectrum values (Re=1 .6858A, De=6.44 eV, We=1051cm-1and B0=0.5251 cm-1).

关键词： nature of bonding IrC molecular constants CASSCF

The nature of bonding in WC and WN

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Chinese Chemical Letters 2001年第7期12卷 655-658页

作者： Xue Mei GAO Shi Xi LIU Xiao Guang XIE Huai CAO Shu Shan DAI Department of Chemistry Yunnan University Kunming 650091 Modern Biological Center Yunnan University Kunming 650091

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).

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

The nature of bonding in PtC and PtN

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Chinese Chemical Letters 2001年第6期12卷 541-544页

作者： Xiao Guang XIE Xue Mei GAO Shi Xi LUI Huai CAO Shu Shan DAI Department of Chemistry Yunnan University Kunming 650091 Modern Biological Center Yunnan University Kunming 650091

The nature of bonding in the title compounds has been studied by using CASSCF and FOCI techniques. The ground states of PtC and PtN are found to be (1)Sigma (+) and (2)Pi state arising primarily from:... 1 sigma (2)2 sigma (2)1 pi (4)1 delta (4)3 sigma (2) and...1 sigma (2)2 sigma (2)1 pi (4)1 delta (4)3 sigma (2)2 pi (1) configuration respectively and both of which form triple bond tone sigma, two pi bonds), but the bond of PtC is much stronger than that of PtN.

关键词： PtC and PtN nature of bonding molecular constants CASSCF FOCI