### Abstract

Ab initio calculations are presented for three possible conformations of the n-propyl radical. The completely optimized geometry and total energy for each conformation is found by using the gradient method. The theoretical results show that the conformations are energetically very close to each other. This agrees with experimental studies on the n-propyl radical in rare gas matrices but disagrees with experiments performed in solutions.

Original language | English |
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Pages (from-to) | 2095-2098 |

Number of pages | 4 |

Journal | Journal of Chemical Physics |

Volume | 71 |

Issue number | 5 |

Publication status | Published - 1979 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*Journal of Chemical Physics*,

*71*(5), 2095-2098.

**Ab initio study for the structure of propane and the n-propyl radical.** / Pacansky, J.; Dupuis, Michel.

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 71, no. 5, pp. 2095-2098.

}

TY - JOUR

T1 - Ab initio study for the structure of propane and the n-propyl radical

AU - Pacansky, J.

AU - Dupuis, Michel

PY - 1979

Y1 - 1979

N2 - Ab initio calculations are presented for three possible conformations of the n-propyl radical. The completely optimized geometry and total energy for each conformation is found by using the gradient method. The theoretical results show that the conformations are energetically very close to each other. This agrees with experimental studies on the n-propyl radical in rare gas matrices but disagrees with experiments performed in solutions.

AB - Ab initio calculations are presented for three possible conformations of the n-propyl radical. The completely optimized geometry and total energy for each conformation is found by using the gradient method. The theoretical results show that the conformations are energetically very close to each other. This agrees with experimental studies on the n-propyl radical in rare gas matrices but disagrees with experiments performed in solutions.

UR - http://www.scopus.com/inward/record.url?scp=0043135944&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0043135944&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0043135944

VL - 71

SP - 2095

EP - 2098

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 5

ER -