Direct dynamic study on the hydrogen abstraction reaction of H2CO with NCO
A direct ab initio dynamics method is used to investigate the hydrogen‐ion reaction of H2CO with NCO. The potential energy surface information is obtained at the MP2/6‐311G(d,p) level. More accurate single‐point energy is refined at the G3(MP2)//MP2/6‐311G(d,p) level. Furthermore, the rate constants...
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| Veröffentlicht in: | International journal of chemical kinetics 2009-06, Vol.41 (6), p.394-400 |
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| container_title | International journal of chemical kinetics |
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| creator | Sun, Hao Huang, Xu-Ri Pan, Xiu-Mei Wang, Rong-Shun Sun, Chia-Chung |
| description | A direct ab initio dynamics method is used to investigate the hydrogen‐ion reaction of H2CO with NCO. The potential energy surface information is obtained at the MP2/6‐311G(d,p) level. More accurate single‐point energy is refined at the G3(MP2)//MP2/6‐311G(d,p) level. Furthermore, the rate constants of reaction H2CO + NCO are evaluated by using the canonical variational transition state theory with small‐curvature tunneling contributions over a wide temperature range of 200–2000 K. The calculated reaction enthalpy and rate constants are in good agreement with the available experimental values. © 2009 Wiley Periodicals, Inc. Int J Chem Kinet 41: 394–400, 2009 |
| doi_str_mv | 10.1002/kin.20417 |
| format | Article |
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J. Chem. Kinet</addtitle><description>A direct ab initio dynamics method is used to investigate the hydrogen‐ion reaction of H2CO with NCO. The potential energy surface information is obtained at the MP2/6‐311G(d,p) level. More accurate single‐point energy is refined at the G3(MP2)//MP2/6‐311G(d,p) level. Furthermore, the rate constants of reaction H2CO + NCO are evaluated by using the canonical variational transition state theory with small‐curvature tunneling contributions over a wide temperature range of 200–2000 K. The calculated reaction enthalpy and rate constants are in good agreement with the available experimental values. © 2009 Wiley Periodicals, Inc. 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| title | Direct dynamic study on the hydrogen abstraction reaction of H2CO with NCO |
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