### Abstract

Calculations of the total and partial decay widths are presented for the vibrational predissociation of D_{2}HF. The calculation is done for the total angular momentum J=0 of the molecule and for the dissociation process D_{2}HF(v=1) → D_{2}(v=1)+HF(v=0), which is the dominant decaying channel. A time-dependent wave packet approach in the golden rule approximation is employed in the numerical calculation for the decay widths. Our computed total and partial decay widths are in good agreement with those from a time-independent scattering calculation. The time-dependent golden rule wave packet method, which does not solve coupled channel scattering equations, offers an efficient alternative to the time-independent scattering method for computing the decay widths in vibrational predissociation for relatively large molecules. The total time of propagation required in the golden rule wave packet calculation is determined by the duration time of the final state interaction between the fragments on the vibrationally deexcited adiabatic potential surface. This interpretation clearly explains the fact that only a short time is needed in our wave packet propagation, regardless of how long the lifetime of the predissociating state may be.

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

Pages (from-to) | 927-934 |

Number of pages | 8 |

Journal | The Journal of chemical physics |

Volume | 97 |

Issue number | 2 |

State | Published - 1992 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*The Journal of chemical physics*,

*97*(2), 927-934.

**A time-dependent golden rule wave packet calculation for vibrational predissociation of D2HF.** / Zhang, Dong H.; Zhang, John; Bacic, Zlatko.

Research output: Contribution to journal › Article

*The Journal of chemical physics*, vol. 97, no. 2, pp. 927-934.

}

TY - JOUR

T1 - A time-dependent golden rule wave packet calculation for vibrational predissociation of D2HF

AU - Zhang, Dong H.

AU - Zhang, John

AU - Bacic, Zlatko

PY - 1992

Y1 - 1992

N2 - Calculations of the total and partial decay widths are presented for the vibrational predissociation of D2HF. The calculation is done for the total angular momentum J=0 of the molecule and for the dissociation process D2HF(v=1) → D2(v=1)+HF(v=0), which is the dominant decaying channel. A time-dependent wave packet approach in the golden rule approximation is employed in the numerical calculation for the decay widths. Our computed total and partial decay widths are in good agreement with those from a time-independent scattering calculation. The time-dependent golden rule wave packet method, which does not solve coupled channel scattering equations, offers an efficient alternative to the time-independent scattering method for computing the decay widths in vibrational predissociation for relatively large molecules. The total time of propagation required in the golden rule wave packet calculation is determined by the duration time of the final state interaction between the fragments on the vibrationally deexcited adiabatic potential surface. This interpretation clearly explains the fact that only a short time is needed in our wave packet propagation, regardless of how long the lifetime of the predissociating state may be.

AB - Calculations of the total and partial decay widths are presented for the vibrational predissociation of D2HF. The calculation is done for the total angular momentum J=0 of the molecule and for the dissociation process D2HF(v=1) → D2(v=1)+HF(v=0), which is the dominant decaying channel. A time-dependent wave packet approach in the golden rule approximation is employed in the numerical calculation for the decay widths. Our computed total and partial decay widths are in good agreement with those from a time-independent scattering calculation. The time-dependent golden rule wave packet method, which does not solve coupled channel scattering equations, offers an efficient alternative to the time-independent scattering method for computing the decay widths in vibrational predissociation for relatively large molecules. The total time of propagation required in the golden rule wave packet calculation is determined by the duration time of the final state interaction between the fragments on the vibrationally deexcited adiabatic potential surface. This interpretation clearly explains the fact that only a short time is needed in our wave packet propagation, regardless of how long the lifetime of the predissociating state may be.

UR - http://www.scopus.com/inward/record.url?scp=36449009762&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=36449009762&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:36449009762

VL - 97

SP - 927

EP - 934

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 2

ER -