### Abstract

A new method for quantum mechanical calculations of cross sections for molecular energy transfer and chemical reactions is presented, and it is applied to inelastic and reactive collisions of I, H, and D with H_{2}. The method involves the expansion in a square-integrable basis set of the amplitude density due to the difference between the true interaction potential and a distortion potential and the solution of a large set of coupled equations for the basis function coefficients. The transition probabilities, which correspond to integrals over the amplitude density, are related straightforwardly to these coefficients.

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

Pages (from-to) | 2492-2512 |

Number of pages | 21 |

Journal | The Journal of chemical physics |

Volume | 88 |

Issue number | 4 |

State | Published - 1988 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*The Journal of chemical physics*,

*88*(4), 2492-2512.

**ℒ2 amplitude density method for multichannel inelastic and rearrangement collisions.** / Zhang, John; Kouri, Donald J.; Haug, Kenneth; Schwenke, David W.; Shima, Yaakov; Truhlar, Donald G.

Research output: Contribution to journal › Article

*The Journal of chemical physics*, vol. 88, no. 4, pp. 2492-2512.

}

TY - JOUR

T1 - ℒ2 amplitude density method for multichannel inelastic and rearrangement collisions

AU - Zhang, John

AU - Kouri, Donald J.

AU - Haug, Kenneth

AU - Schwenke, David W.

AU - Shima, Yaakov

AU - Truhlar, Donald G.

PY - 1988

Y1 - 1988

N2 - A new method for quantum mechanical calculations of cross sections for molecular energy transfer and chemical reactions is presented, and it is applied to inelastic and reactive collisions of I, H, and D with H2. The method involves the expansion in a square-integrable basis set of the amplitude density due to the difference between the true interaction potential and a distortion potential and the solution of a large set of coupled equations for the basis function coefficients. The transition probabilities, which correspond to integrals over the amplitude density, are related straightforwardly to these coefficients.

AB - A new method for quantum mechanical calculations of cross sections for molecular energy transfer and chemical reactions is presented, and it is applied to inelastic and reactive collisions of I, H, and D with H2. The method involves the expansion in a square-integrable basis set of the amplitude density due to the difference between the true interaction potential and a distortion potential and the solution of a large set of coupled equations for the basis function coefficients. The transition probabilities, which correspond to integrals over the amplitude density, are related straightforwardly to these coefficients.

UR - http://www.scopus.com/inward/record.url?scp=0000388226&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000388226&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0000388226

VL - 88

SP - 2492

EP - 2512

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 4

ER -