### Abstract

We present a simple, yet remarkably accurate, approximate formula for the calculation of cumulative reaction probabilities and chemical reaction rates based on a separable-rotation approximation. The method allows a calculation of the full rate constant based on results for a single value of the total angular momentum J, and a criterion for selecting an appropriate value of J is provided. The method is tested for the D+H_{2} reaction by new accurate quantal calculations of the cumulative reaction probability and by comparisons employing previous accurate quantal calculations of rate constants. The rate constants predicted from results with a single value of J agree with full calculations to within 5% for reaction rates up to 1500 K.

Original language | English (US) |
---|---|

Pages (from-to) | 441-446 |

Number of pages | 6 |

Journal | Chemical Physics Letters |

Volume | 216 |

Issue number | 3-6 |

DOIs | |

State | Published - Dec 31 1993 |

Externally published | Yes |

### Fingerprint

### ASJC Scopus subject areas

- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics

### Cite this

*Chemical Physics Letters*,

*216*(3-6), 441-446. https://doi.org/10.1016/0009-2614(93)90124-J

**A separable rotation approximation for the calculation of chemical reaction rates.** / Mielke, Steven L.; Lynch, Gillian C.; Truhlar, Donald G.; Schwenke, David W.

Research output: Contribution to journal › Article

*Chemical Physics Letters*, vol. 216, no. 3-6, pp. 441-446. https://doi.org/10.1016/0009-2614(93)90124-J

}

TY - JOUR

T1 - A separable rotation approximation for the calculation of chemical reaction rates

AU - Mielke, Steven L.

AU - Lynch, Gillian C.

AU - Truhlar, Donald G.

AU - Schwenke, David W.

PY - 1993/12/31

Y1 - 1993/12/31

N2 - We present a simple, yet remarkably accurate, approximate formula for the calculation of cumulative reaction probabilities and chemical reaction rates based on a separable-rotation approximation. The method allows a calculation of the full rate constant based on results for a single value of the total angular momentum J, and a criterion for selecting an appropriate value of J is provided. The method is tested for the D+H2 reaction by new accurate quantal calculations of the cumulative reaction probability and by comparisons employing previous accurate quantal calculations of rate constants. The rate constants predicted from results with a single value of J agree with full calculations to within 5% for reaction rates up to 1500 K.

AB - We present a simple, yet remarkably accurate, approximate formula for the calculation of cumulative reaction probabilities and chemical reaction rates based on a separable-rotation approximation. The method allows a calculation of the full rate constant based on results for a single value of the total angular momentum J, and a criterion for selecting an appropriate value of J is provided. The method is tested for the D+H2 reaction by new accurate quantal calculations of the cumulative reaction probability and by comparisons employing previous accurate quantal calculations of rate constants. The rate constants predicted from results with a single value of J agree with full calculations to within 5% for reaction rates up to 1500 K.

UR - http://www.scopus.com/inward/record.url?scp=0000483923&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000483923&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(93)90124-J

DO - 10.1016/0009-2614(93)90124-J

M3 - Article

AN - SCOPUS:0000483923

VL - 216

SP - 441

EP - 446

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 3-6

ER -