# Reactant-product decoupling approach to half-scattering problems: Photodissociation of H{sub 2}O in three dimensions

## Abstract

In this paper, we present the RPD (reactant-product decoupling) approach to the calculation of final-state distribution in photodissociation of H{sub 2}O in three-dimensional space. Although the RPD approach was recently developed for bimolecular state-to-state reactive scattering calculations, its application to photodissociation dynamics is very attractive. Specifically in photodissociation, the interaction (reactant) component wavefunction {psi}{sub r} (which in the present case of photodissociation is replaced by the interaction component {psi}{sub int}) is nonzero only in the strong interaction region, which greatly simplifies the numerical calculation for {psi}{sub int} in comparison to that for {psi}{sub r} in a full bimolecular reactive scattering calculation. In the following report, the time-dependent implementation of the RPD approach to the photodissociation of H{sub 2}O in three dimensions is given and the calculated rovibrational state distributions of the OH fragment are presented. {copyright} {ital 1997 American Institute of Physics.}

- Authors:

- Department of Chemistry, New York University, New York, New York 10003 (United States)
- Departments of Chemistry and Physics, University of Houston, Houston, Texas 77004 (United States)

- Publication Date:

- OSTI Identifier:
- 531749

- DOE Contract Number:
- FG02-94ER14453

- Resource Type:
- Journal Article

- Journal Name:
- Journal of Chemical Physics

- Additional Journal Information:
- Journal Volume: 107; Journal Issue: 3; Other Information: PBD: Jul 1997

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 40 CHEMISTRY; WATER; PHOTOLYSIS; HYDROXYL RADICALS; ROTATIONAL STATES; VIBRATIONAL STATES; THREE-DIMENSIONAL CALCULATIONS

### Citation Formats

```
Wang, D., Zhu, W., Zhang, J.Z., and Kouri, D.J.
```*Reactant-product decoupling approach to half-scattering problems: Photodissociation of H{sub 2}O in three dimensions*. United States: N. p., 1997.
Web. doi:10.1063/1.474373.

```
Wang, D., Zhu, W., Zhang, J.Z., & Kouri, D.J.
```*Reactant-product decoupling approach to half-scattering problems: Photodissociation of H{sub 2}O in three dimensions*. United States. doi:10.1063/1.474373.

```
Wang, D., Zhu, W., Zhang, J.Z., and Kouri, D.J. Tue .
"Reactant-product decoupling approach to half-scattering problems: Photodissociation of H{sub 2}O in three dimensions". United States. doi:10.1063/1.474373.
```

```
@article{osti_531749,
```

title = {Reactant-product decoupling approach to half-scattering problems: Photodissociation of H{sub 2}O in three dimensions},

author = {Wang, D. and Zhu, W. and Zhang, J.Z. and Kouri, D.J.},

abstractNote = {In this paper, we present the RPD (reactant-product decoupling) approach to the calculation of final-state distribution in photodissociation of H{sub 2}O in three-dimensional space. Although the RPD approach was recently developed for bimolecular state-to-state reactive scattering calculations, its application to photodissociation dynamics is very attractive. Specifically in photodissociation, the interaction (reactant) component wavefunction {psi}{sub r} (which in the present case of photodissociation is replaced by the interaction component {psi}{sub int}) is nonzero only in the strong interaction region, which greatly simplifies the numerical calculation for {psi}{sub int} in comparison to that for {psi}{sub r} in a full bimolecular reactive scattering calculation. In the following report, the time-dependent implementation of the RPD approach to the photodissociation of H{sub 2}O in three dimensions is given and the calculated rovibrational state distributions of the OH fragment are presented. {copyright} {ital 1997 American Institute of Physics.}},

doi = {10.1063/1.474373},

journal = {Journal of Chemical Physics},

number = 3,

volume = 107,

place = {United States},

year = {1997},

month = {7}

}