Quantum chemical mechanism on the depletion of C3O by oxygen atoms: barrierless to produce CO

Author:

Wang Xue12,Lu Rui-qi3,Ma Fang-fang3,Ding Yi-hong12,Xie Hong-bin3,Tian Xiao4

Affiliation:

1. Laboratory of Carbon Materials of Zhejiang Province, Wenzhou Key Lab of Advanced Energy Storage and Conversion, Zhejiang Province Key Lab of Leather Engineering, College of Chemistry and Materials Engineering, Wenzhou University , Wenzhou 325035 , P. R. China

2. Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University , Changchun 130023 , P. R. China

3. Key Laboratory of Industrial Ecology Environmental Engineering (Ministry of Education), School of Environmental Science and Technology, Dalian University of Technology , Dalian 116024 , China

4. School of Mathematics and Science, Hebei GEO University , Shijiazhuang 050031 , P. R. China

Abstract

ABSTRACT Accurate quantum chemical studies at the CCSD(T)/CBS//CCSD/cc-pVTZ level predicted the depletion reaction of C3O by both singlet and triplet O-atoms to be barrierless, leading to the astrophysically very abundant CO plus triplet CCO. The barrierless nature of the reaction fully complied with the long conjecture, whereas the product differed significantly. Our kinetic calculations indicated that the reaction possesses significant negative temperature effect below 30 K. The calculations should be useful for understanding the astrophysical recycling for both the carbon and oxygen species.

Funder

National Natural Science Foundation of China

Hebei GEO University

China Postdoctoral Science Foundation

Publisher

Oxford University Press (OUP)

Subject

Space and Planetary Science,Astronomy and Astrophysics

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