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The reaction of CH2 ((XB1)-B-3) with O-2 (X-3 Sigma(-)(g)): A theoretical CASSCF/CASPT2 investigation
Chen, BZ; Anglada, JM; Huang, MB; Kong, F
2002-03-07
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume106Issue:9Pages:1877-1884
AbstractThe reaction between CH2 ((XB1)-B-3) + O-2 in the gas phase was investigated by carrying out CASSCF and CASPT2 calculations with the 6-31G(d,p) and 6-311+G(3df,2p) basis sets. The reaction proceeds by the addition of 02 to methylene and may follow a singlet and a triplet potential energy surface. In both cases, its fate is the carbonyl oxide (H2COO). The reaction in its singlet multiplicity is computed to be exothermic by 50.9 kcal/mol with an activation enthalpy of 1.9 kcal/mol at 298 K. The reaction in its triplet multiplicity is computed to be exothermic by 26.9 kcal/mol with an activation enthalpy of 5.4 kcal/mol at 298 K. According to classical transition state theory, the branching ratio for the reaction in its triplet state multiplicity changes from negligible at 298 K to about 26% at 1800 K, and this ratio equals the formation of atomic oxygen (0, P-3). The following unimolecular decomposition of carbonyl oxides in its singlet and triplet multiplicity was also considered.
DOI10.1021/jp014319x
Indexed BySCI
Language英语
WOS IDWOS:000174398500027
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:29[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/78224
Collection中国科学院化学研究所
Corresponding AuthorAnglada, JM
Affiliation1.CSIC, Inst Invest Quim & Ambientals Barcelona, Dept Quim Organ Biol, E-08034 Barcelona, Spain
2.Acad Sinica, Grad Sch, Beijing 100039, Peoples R China
3.Acad Sinica, Inst Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Chen, BZ,Anglada, JM,Huang, MB,et al. The reaction of CH2 ((XB1)-B-3) with O-2 (X-3 Sigma(-)(g)): A theoretical CASSCF/CASPT2 investigation[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2002,106(9):1877-1884.
APA Chen, BZ,Anglada, JM,Huang, MB,&Kong, F.(2002).The reaction of CH2 ((XB1)-B-3) with O-2 (X-3 Sigma(-)(g)): A theoretical CASSCF/CASPT2 investigation.JOURNAL OF PHYSICAL CHEMISTRY A,106(9),1877-1884.
MLA Chen, BZ,et al."The reaction of CH2 ((XB1)-B-3) with O-2 (X-3 Sigma(-)(g)): A theoretical CASSCF/CASPT2 investigation".JOURNAL OF PHYSICAL CHEMISTRY A 106.9(2002):1877-1884.
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