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The Structures and Stability of HNOS Isomers
Author(s) -
YuJuan Chi,
HaiTao Yu,
HongGang Fu,
BaiFu Xin,
ZeSheng Li,
JiaZhong Sun
Publication year - 2003
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20030210109
Subject(s) - chemistry , hypervalent molecule , potential energy surface , saddle point , zero point energy , potential energy , basis set , computational chemistry , nitrogen , nitrogen atom , oxygen atom , stability (learning theory) , atomic physics , molecule , organic chemistry , ring (chemistry) , density functional theory , quantum mechanics , mathematics , physics , geometry , machine learning , reagent , computer science
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.