Theoretical Studies on NC3O Isomerization and Its Structures and Properties

Chem. J. Chinese Universities

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Theoretical Studies on NC3O Isomerization and Its Structures and Properties

ZHAO Ying, SUN Chia-Chung, HUANG Xu-Ri*

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China

Received:2008-09-02 Revised:1900-01-01 Online:2008-12-10 Published:2008-12-10
Contact: HUANG Xu-Ri

Abstract

Abstract: In this paper, DFT, QCISD and CCSD(T) quantum chemistry methods were used to investigate the isomerization of NC3O species. Five isomers were located including four chainlike species and one branched-chain species. They all possess considerable kinetic and thermodynamic stabilities. The results may provide a theoretical clue for the structures and properties related to interstellar molecules.

Key words: NC3O, Potential energy surface(PES), Isomer, Structure

CLC Number:

O641

TrendMD:

ZHAO Ying, SUN Chia-Chung, HUANG Xu-Ri*. Theoretical Studies on NC3O Isomerization and Its Structures and Properties[J]. Chem. J. Chinese Universities, doi: .

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