### Abstract

Accurate reactive scattering calculations of integral cross sections for the reaction F+H_{2} were carried out by utilizing the latest basis contraction techniques developed for the S matrix Kohn variational method. Convergence with respect to increasing the number of K states (K_{max}) for high J calculations were tested. Calculations using K_{max}2 gave accurate integral cross sections. Computed cross sections using variational CS approximation (K_{max}O) were also shown and are correct semi-quantitatively.

Original language | English (US) |
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Pages (from-to) | 63-67 |

Number of pages | 5 |

Journal | Chemical Physics Letters |

Volume | 181 |

Issue number | 1 |

DOIs | |

State | Published - Jun 14 1991 |

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### ASJC Scopus subject areas

- Physical and Theoretical Chemistry
- Spectroscopy
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces

### Cite this

**Variational calculation of integral cross sections for the reaction F+H2→HF+H.** / Zhang, John.

Research output: Contribution to journal › Article

*Chemical Physics Letters*, vol. 181, no. 1, pp. 63-67. https://doi.org/10.1016/0009-2614(91)90222-U

}

TY - JOUR

T1 - Variational calculation of integral cross sections for the reaction F+H2→HF+H

AU - Zhang, John

PY - 1991/6/14

Y1 - 1991/6/14

N2 - Accurate reactive scattering calculations of integral cross sections for the reaction F+H2 were carried out by utilizing the latest basis contraction techniques developed for the S matrix Kohn variational method. Convergence with respect to increasing the number of K states (Kmax) for high J calculations were tested. Calculations using Kmax2 gave accurate integral cross sections. Computed cross sections using variational CS approximation (KmaxO) were also shown and are correct semi-quantitatively.

AB - Accurate reactive scattering calculations of integral cross sections for the reaction F+H2 were carried out by utilizing the latest basis contraction techniques developed for the S matrix Kohn variational method. Convergence with respect to increasing the number of K states (Kmax) for high J calculations were tested. Calculations using Kmax2 gave accurate integral cross sections. Computed cross sections using variational CS approximation (KmaxO) were also shown and are correct semi-quantitatively.

UR - http://www.scopus.com/inward/record.url?scp=0000238524&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000238524&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(91)90222-U

DO - 10.1016/0009-2614(91)90222-U

M3 - Article

AN - SCOPUS:0000238524

VL - 181

SP - 63

EP - 67

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1

ER -