The Structures and Stability of HNOS Isomers-中国期刊网

摘要 PotentialenergysurfaceofHNOSsystemisinvestigatedbymeansofMP2methodwith6-311++G(d,p)basisset.TheenergyforeachminimumandsaddlepointonthepotentialenergysurfaceiscorrectedattheQCISD(T)/6-311++G(3df,2p)leveloftheorywithzero-pointvibrationalenergyincluded.Asaresult,eighteenisomersaretheoreticallypredictedandcis-HNSOisfoundtobeglobalminimumonthepotentialenergysurface,Wherein,fourteenisomersareconsideredaskineticallystablespecies,andshouldbeexperimentallyobserved.ComparisonsaremadeforHNOSsystemwithitsanalogues,HNO2andNHS2.Thenatureofbondingandisomers'stabilityofHNOSsystemaresimilartoHNS2.TheobvioussimilaritiesanddiscrepanciesamongHNOS,HNO2andHNS2areattributedtothehypervalentcapacityofsulfur,oxygenandnitrogenatoms.

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The Structures and Stability of HNOS Isomers

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The Structures and Stability of HNOS Isomers

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