# Development of accurate quantum dynamical methods for tetraatomic reactions

## Abstract

The time-dependent quantum wavepacket approach has proven to be a powerful computational approach for studying large scale quantum reactive scattering problems involving three or more atoms. This article presents an account of some recent development of time-dependent wavepacket methods for accurate quantum dynamics calculation of tetraatomic reactions in full dimensional space. The salient features of the time-dependent approach and important computational strategies that have been employed to successfully calculate state-specific reaction dynamics for realistic four-atom reactions are discussed. Some results from the application of the time-dependent methods to several specific reactions, in particular the benchmark H{sub 2} + OH reaction, are presented. The article is then highlighted with the presentation of a general reactant-product decoupling method for state-to-state reactive scattering study. Finally, the future outlook of the theoretical study of polyatomic reaction dynamics is discussed. 64 refs., 8 figs.

- Authors:

- New York Univ., NY (United States)

- Publication Date:

- OSTI Identifier:
- 535454

- DOE Contract Number:
- FG02-94ER14453

- Resource Type:
- Journal Article

- Journal Name:
- Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory

- Additional Journal Information:
- Journal Volume: 101; Journal Issue: 15; Other Information: PBD: 10 Apr 1997

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 40 CHEMISTRY; 99 MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS; CHEMICAL REACTIONS; QUANTUM MECHANICS; HYDROGEN; CHEMICAL REACTION KINETICS; HYDROXYL RADICALS; MATHEMATICAL MODELS

### Citation Formats

```
Zhang, J.Z.H., Dai, J., and Zhu, W.
```*Development of accurate quantum dynamical methods for tetraatomic reactions*. United States: N. p., 1997.
Web. doi:10.1021/jp9620734.

```
Zhang, J.Z.H., Dai, J., & Zhu, W.
```*Development of accurate quantum dynamical methods for tetraatomic reactions*. United States. doi:10.1021/jp9620734.

```
Zhang, J.Z.H., Dai, J., and Zhu, W. Thu .
"Development of accurate quantum dynamical methods for tetraatomic reactions". United States. doi:10.1021/jp9620734.
```

```
@article{osti_535454,
```

title = {Development of accurate quantum dynamical methods for tetraatomic reactions},

author = {Zhang, J.Z.H. and Dai, J. and Zhu, W.},

abstractNote = {The time-dependent quantum wavepacket approach has proven to be a powerful computational approach for studying large scale quantum reactive scattering problems involving three or more atoms. This article presents an account of some recent development of time-dependent wavepacket methods for accurate quantum dynamics calculation of tetraatomic reactions in full dimensional space. The salient features of the time-dependent approach and important computational strategies that have been employed to successfully calculate state-specific reaction dynamics for realistic four-atom reactions are discussed. Some results from the application of the time-dependent methods to several specific reactions, in particular the benchmark H{sub 2} + OH reaction, are presented. The article is then highlighted with the presentation of a general reactant-product decoupling method for state-to-state reactive scattering study. Finally, the future outlook of the theoretical study of polyatomic reaction dynamics is discussed. 64 refs., 8 figs.},

doi = {10.1021/jp9620734},

journal = {Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory},

number = 15,

volume = 101,

place = {United States},

year = {1997},

month = {4}

}