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, 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.
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.
基金
ProjectsupportedbytheNationalNaturalScienceFoundationofChina (Nos .2 0 1710 15and 2 0 1710 16) ,theNaturalScienceFoundationofHei longjiangProvince (No .E0 0 16) ,andtheScienceFoundationforExcellentYouthofHeilongjiangUniversity ( 2 0 0 2 )
