## Abstract

Ab initio SCF calculations, using the unrestricted STO-3G and 4-31G approximations, were carried out to determine the minimum energy path for H-atom addition to ethylene, the angular width of the H-atom addition entrance channel, and the reaction path for H-atom migration between the carbon atoms. The accuracy of the calculations is discussed. Using spectroscopic, thermodynamic, and the ab initio information, an analytic function is derived for the H+C_{2}H_{4}⇌C_{2}H_{5} potential energy surface. The analytic function is highly flexible and can be adjusted to fit more accurate quantum mechanical results as they become available.

Original language | English |
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Pages (from-to) | 3548-3562 |

Number of pages | 15 |

Journal | The Journal of Chemical Physics |

Volume | 69 |

Issue number | 8 |

DOIs | |

State | Published - 1978 |

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