### Abstract

Quantum calculation of the photodetachment spectrum for OH^{-}(H_{2}) has been carried out in full-dimensional space using the time-dependent wavepacket approach. The equilibrium geometry and harmonic frequencies for the OH^{-}(H_{2}) configuration are obtained from extensive ab initio calculations and the ground state wavefunction of the anion is constructed by harmonic approximation. The quantum dynamics calculation of the FC factor shows that the end product resulting from the photodetachment of an electron from OH^{-}(H_{2}) is dominated by the H_{2} + OH fragment with only a small fraction of H + H_{2}O fragment. The calculated spectrum is compared with the experimental result.

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

Pages (from-to) | 171-178 |

Number of pages | 8 |

Journal | Chemical Physics Letters |

Volume | 273 |

Issue number | 3-4 |

State | Published - Jul 18 1997 |

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### ASJC Scopus subject areas

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

### Cite this

*Chemical Physics Letters*,

*273*(3-4), 171-178.

**Quantum calculation of photodetachment spectrum of OH-(H2).** / Wang, Dunyou; Zhang, John; Yu, Chin Hui.

Research output: Contribution to journal › Article

*Chemical Physics Letters*, vol. 273, no. 3-4, pp. 171-178.

}

TY - JOUR

T1 - Quantum calculation of photodetachment spectrum of OH-(H2)

AU - Wang, Dunyou

AU - Zhang, John

AU - Yu, Chin Hui

PY - 1997/7/18

Y1 - 1997/7/18

N2 - Quantum calculation of the photodetachment spectrum for OH-(H2) has been carried out in full-dimensional space using the time-dependent wavepacket approach. The equilibrium geometry and harmonic frequencies for the OH-(H2) configuration are obtained from extensive ab initio calculations and the ground state wavefunction of the anion is constructed by harmonic approximation. The quantum dynamics calculation of the FC factor shows that the end product resulting from the photodetachment of an electron from OH-(H2) is dominated by the H2 + OH fragment with only a small fraction of H + H2O fragment. The calculated spectrum is compared with the experimental result.

AB - Quantum calculation of the photodetachment spectrum for OH-(H2) has been carried out in full-dimensional space using the time-dependent wavepacket approach. The equilibrium geometry and harmonic frequencies for the OH-(H2) configuration are obtained from extensive ab initio calculations and the ground state wavefunction of the anion is constructed by harmonic approximation. The quantum dynamics calculation of the FC factor shows that the end product resulting from the photodetachment of an electron from OH-(H2) is dominated by the H2 + OH fragment with only a small fraction of H + H2O fragment. The calculated spectrum is compared with the experimental result.

UR - http://www.scopus.com/inward/record.url?scp=0031577235&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0031577235&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0031577235

VL - 273

SP - 171

EP - 178

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 3-4

ER -