| The Structures and Stability of HNOS Isomers |
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| 引用本文： | 池玉娟 于海涛 等. The Structures and Stability of HNOS Isomers[J]. 中国化学, 2003, 21(1): 30-35. DOI: 10.1002/cjoc.20030210109 |
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| 作者姓名： | 池玉娟 于海涛 等 |
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| 作者单位： | [1]CollegeofChemistryandChemicalEngineering,HeilongjiangUniversity,Harbin,Heilongjiang150080,China [2]StateKeyLaboratoryofTheoreticalandComputationalChemistry,InstituteofTheoreticalChemist |
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| 基金项目： | ProjectsupportedbytheNationalNaturalScienceFoundationofChina (Nos .2 0 1710 15and 2 0 1710 16) ,theNaturalScienceFoundationofHei longjiangProvince (No .E0 0 16) ,andtheScienceFoundationforExcellentYouthofHeilongjiangUniversity ( 2 0 0 2 ) |
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| 摘 要： | Potential energy surface of HNOS system is investigated by means of MP2 method with 6-311 G(d,p) basis set.The energy for each minimum and saddle point on the potential energy surface is corrected at the QCISD(T)/6-311 G(3df,2p) level of theory with zero-point vibrational energy included.As a result ,eighteen isomers are theoretically predicted and cis-HNSO is found to be global minimum on the potential energy surface,Wherein,fourteen isomers are considered as kinetically stable species,and should be experimentally observed.Comparisons are made for HNOS system with its analogues,HNO2 and NHS2.The nature of bonding and isomers‘ stability of HNOS system are similar to HNS2.The obvious similarities and discrepancies among HNOS,HNO2 and HNS2 are attributed to the hypervalent capacity of sulfur,oxygen and nitrogen atoms.
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| 关 键 词： | HNOS 异构体 结构 性质 稳定性 MP2方法 化学反应机理 HONO HNS2 亚硝酸 |
The Structures and Stability of HNOS Isomers |
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| CHI,Yu-Juan a YU,Hai-Tao,a,b FU,Hong-Gang a,bXIN,Bai-Fu a LI,Ze-Sheng a,b SUN,Jia-Zhong a,b aCollege of Chemistry and Chemical Engineering,Heilongjiang University,Harbin,Heilongjiang ,China bState Key Laboratory of Theoretical and Computational Chemistry. The Structures and Stability of HNOS Isomers[J]. Chinese Journal of Chemistry, 2003, 21(1): 30-35. DOI: 10.1002/cjoc.20030210109 |
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| Authors: | CHI Yu-Juan a YU Hai-Tao a b FU Hong-Gang a bXIN Bai-Fu a LI Ze-Sheng a b SUN Jia-Zhong a b aCollege of Chemistry Chemical Engineering Heilongjiang University Harbin Heilongjiang China bState Key Laboratory of Theoretical Computational Chemistry |
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| Affiliation: | CHI,Yu-Juan a YU,Hai-Tao,a,b FU,Hong-Gang a,bXIN,Bai-Fu a LI,Ze-Sheng a,b SUN,Jia-Zhong a,b aCollege of Chemistry and Chemical Engineering,Heilongjiang University,Harbin,Heilongjiang 150080,China bState Key Laboratory of Theoretical and Computational Chemistry,Institute of Theoretical Chemistry,Jilin University,Changchun,Jilin 130023,China |
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| Abstract: | Potential energy surface of HNOS system is investigated by means of MP2 method with 6-311++G(d, p) basis set. The energy for each minimum and saddle point on the potential energy surface is corrected at the QCISD(T)/6-311++G(3df, 2p) level of theory with zero-point vibrational energy included. As a result, eighteen isomers are theoretically predicted and cis-HNSO is found to be global minimum on the potential energy surface. Wherein, fourteen isomers are considered as kinetically stable species, and should be experimentally observed. Comparisons are made for HNOS system with its analogues, HNO_2 and HNS_2. The nature of bonding and isomers' stability of HNOS system are similar to HNS_2. The obvious similarities and discrepancies among HNOS, HNO_2 and HNS_2 are attributed to the hypervalent capacity of sulfur, oxygen and nitrogen atoms. |
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| Keywords: | potential energy surface HNOS molecule isomerization stability |
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