A theoretical study on the electron-exchange mechanism in the CF3H+Ar(3P) →CF*3 + H + Ar reaction

Hideaki Takahashi; H. Ohoyama; T. Kasai; K. Kuwata; M. Nakano; K. Yamaguchi

doi:10.1016/0009-2614(94)00576-1

A theoretical study on the electron-exchange mechanism in the CF₃H+Ar(³P) →CF^*₃ + H + Ar reaction

Hideaki Takahashi, H. Ohoyama, T. Kasai, K. Kuwata, M. Nakano, K. Yamaguchi

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

Abstract

The orientational dependence of the exterior electron densities was calculated by ab initio RHF method in the CF₃H + Ar(³P) →CF^*₃ + H + Ar reaction to account for the electron-exchange mechanism. The results showed that the 6a₁ orbital of CF₃H is responsible for the two reactive sites on the molecular axis and the la₂ orbital for the side-on reactive site, confirming a close relationship between the spatial distribution of the molecular orbitals and the shape of opacity function.

Original language	English
Pages (from-to)	445-450
Number of pages	6
Journal	Chemical Physics Letters
Volume	224
Issue number	5-6
DOIs	https://doi.org/10.1016/0009-2614(94)00576-1
Publication status	Published - 1994 Jul 22
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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abstract = "The orientational dependence of the exterior electron densities was calculated by ab initio RHF method in the CF3H + Ar(3P) →CF*3 + H + Ar reaction to account for the electron-exchange mechanism. The results showed that the 6a1 orbital of CF3H is responsible for the two reactive sites on the molecular axis and the la2 orbital for the side-on reactive site, confirming a close relationship between the spatial distribution of the molecular orbitals and the shape of opacity function.",

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AU - Takahashi, Hideaki

AU - Ohoyama, H.

AU - Kasai, T.

AU - Kuwata, K.

AU - Nakano, M.

AU - Yamaguchi, K.

PY - 1994/7/22

Y1 - 1994/7/22

N2 - The orientational dependence of the exterior electron densities was calculated by ab initio RHF method in the CF3H + Ar(3P) →CF*3 + H + Ar reaction to account for the electron-exchange mechanism. The results showed that the 6a1 orbital of CF3H is responsible for the two reactive sites on the molecular axis and the la2 orbital for the side-on reactive site, confirming a close relationship between the spatial distribution of the molecular orbitals and the shape of opacity function.

AB - The orientational dependence of the exterior electron densities was calculated by ab initio RHF method in the CF3H + Ar(3P) →CF*3 + H + Ar reaction to account for the electron-exchange mechanism. The results showed that the 6a1 orbital of CF3H is responsible for the two reactive sites on the molecular axis and the la2 orbital for the side-on reactive site, confirming a close relationship between the spatial distribution of the molecular orbitals and the shape of opacity function.

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A theoretical study on the electron-exchange mechanism in the CF₃H+Ar(³P) →CF^*₃ + H + Ar reaction

Abstract

ASJC Scopus subject areas

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