Theoretical study on the singlet potential energy surface of CHOP system

A detailed singlet potential energy surface (PES) of the CHOP system is investigated by means of MP2 and QCISD(T) methods. It is shown that the chainlike isomer HPCO is the most stable species followed by the chainlike HOCP and trans-HCPO, which are also considered as kinetically stable species, and...

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Bibliographic Details
Published in:Chemical physics letters 2002-07, Vol.361 (1), p.62-70
Main Authors: Fu, Hong-gang, Yu, Hai-tao, Chi, Yu-juan, Li, Ze-sheng, Huang, Xu-ri, Sun, Chia-chung
Format: Article
Language:English
Subjects:
Ab initio calculations
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Excited states
Physics
Potential energy surfaces
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Summary:A detailed singlet potential energy surface (PES) of the CHOP system is investigated by means of MP2 and QCISD(T) methods. It is shown that the chainlike isomer HPCO is the most stable species followed by the chainlike HOCP and trans-HCPO, which are also considered as kinetically stable species, and may be experimentally observable. Furthermore, possible molecular dissociation channels are predicated and the result show that the direct dissociation of chainlike HPCO can efficiently proceed prior to almost all isomerizations, but the isomerizations of HOCP and trans-HCPO towards the lowest-lying HPCO are favorable in energy than their direct dissociations.
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(02)00851-5