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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

CAS-MCSCF Study on the Ground State of the Ditungsten Molecule(W_2)

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Chinese Chemical Letters 1997年第4期8卷 347-350页

作者： GUO Liang LI Xue Yan TU shu shan dai(Department of Chemistry, Yunnan University, Kunming. Yunnan 650091) Department of Chemistry Yunnan University Kunming Yunnan 650091 China

Complete active space multiconfiguration self-consisten-field (CAS-MCSCF)calculations are carried out on the ground stae() of W_2. The spectroscopic properties(Re=2.078A. De=4.224eV and ωe=304.3cm-1) and the poential... 详细信息

关键词： CAS-MCSCF Study on the Ground State of the Ditungsten Molecule W2

EFFECT OF SOLVENT POLARITY ON THE RATES AND PRODUCT RATIOS OF MICROWAVE INDUCED DIELS－ALDERREACTION

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Chinese Chemical Letters 1995年第6期6卷 469-472页

作者： Rong shun ZHU Rin Jie HONG shu shan dai(Department of Chemistry Yunnan University Kunming 650091) Yunnan Univ Dept Chem Kunming 650091 Peoples R China

s:The rates and yields of two Diels-Alder *** a series of different solvents as the energy-transfer medium under microwave irradiation(frequency,2450 MHZ)and conventional refluxing at ambient *** been compared The 1ho...

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APPLICATION　OF　CITRATE　COMPLEXES　TO　SYNTHESIS　OF　INORGANIC　OXIDES　VIA　MICROWAVE　IRRADIATION

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Chinese Chemical Letters 1996年第1期7卷 85-86页

作者： Jia Qiang WANG Pin Jie HONG De Bin ZONG shu shan dai(Department of Chemistry .Yunnan University Kunming 65009l) Department of Chemistry Yunnan University Kunming 650091

LaMnO3, LaFeO3 and La2NiO4 were synthesized with citrate complexes viamicrowave irradiation.

关键词： VIA MICROWAVE CITRATE APPLICATION

AB INITIO STUDY ON GAS-PHASE FACTION OF Ca WITH HN_3

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Chinese Chemical Letters 1996年第6期7卷 581-584页

作者： (Rong shun ZHU shu shan dai(Department of Chemistry,Yunnan University.Kunming 650091.)

The reaction of Ca with HN3 has been investigated theoretically by an ah initio MO methodwith electron correlation being taken into account by second-order MLLER-PLESSET(MP2)perturbation theory Two possible product channels. CaN3+H. CaNH+N2, on the potential energysurfaces(PESs) have been examined and the reaction mechanism discussed. Values of tile HN-NZ,HN3, Ca-N3 and Ca-AH bond dissociation energy are also calculated, which are in good agreement withexperiment

关键词： GAS HN AB INITIO STUDY ON GAS-PHASE FACTION OF Ca WITH HN3 Ca

Microwave Effect On Partial Oxidation of Methane to Syngasover Ni/ZrO_2

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Chinese Chemical Letters 1998年第8期9卷 775-777页

作者： Xian Jun BI Xiao Guang XIE Ai Hong DUAN Pin Jie HONG shu shan dai(Department of Chemistry, Yunnan Normal University, Kunming 650092)(Department of Chemistry, Yunnan University, Kunming 650091) Department of Chemistry Yunnan Normal University Kunming 650092 China Department of Chemistry Yunnan University Kunming 650091 China

The partial oxidation of methane to syngas over Ni/ZrO2 catalyst irradiated by ndcrowave has been studied. Compared with a conventional heating mode, the temperature of the catalytic bed is much lower and there is a h... 详细信息

关键词： microwave partial Oxidation methane syngas Ni/ZrO_2

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 PtN

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Chinese Chemical Letters 1998年第7期9卷 687-690页

作者： Xiao Guang XIE Xian Jun BI Huai CAO shu shan dai (Modem Biological Center, Yunnan University, Kunming 650091)(Department of Chemistry, Yunnan Normal University, Kunming 650092)(Department of Chemistry, Yunnan University, Kunming 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 studed by using CASSCF techniques. The ground state of PtN is found to be (2)Pi state arising primarily from: 1 sigma(2)2 sigma(2)1 pi(4)1 delta(4)3 sigma(2)2 pi(1) configuration, which forms triple bond between Pt and N atoms tone sigma, two pi). The lowest quartet state is (4)Sigma(-) State which has the configuration: ...1 sigma(2)2 sigma(2)1 pi(4)1 delta(4)3 sigma(1)2 pi(2) and lies higher than the ground state by 0.43eV.

关键词： PtN nature of bonding molcular constants CASSCF

Ab Initio Study of the Excited State Decomposition Reactions of Monothioformic Acid

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Chinese Chemical Letters 1998年第5期9卷 459-461页

作者： Xiao Guang XIE Huai CAO (Modem Biological Center, Yunnan University Kunndng 650091)Xian Jun BI (Department of Chemistry, Yunnan Normal University Kunming 650092)shu shan dai (Department of Chemistry, Yunnan University Kunndng 650091) Yunnan Univ Modern Biol Ctr Kunming 650091 Peoples R China Yunnan Normal Univ Dept Chem Kunming 650092 Peoples R China Yunnan Univ Dept Chem Kunming 650091 Peoples R China

The possible excited state decomposition reactions (dehydrogensulfidation, dehydration, and dehydrogenation) of the four tautomers of monothioformic acid have been investigated by ab initio methods with 6-31G** basis sets at the CIS level. The activation energies of the four excited state reactions are 42.57, 42.49, 56.90, 47.73 kcal/mol, and are respectively lower than that of the ground states by 24.52, 24.98, 27.28, and 21.10 kcal/mol.

关键词： monothioformic acid excited state decomposition reaction ab initio