# Applications of a simple dynamical model to the reaction-path Hamiltonian: tunneling corrections to rate constants, product-state distributions, line widths of local-mode overtones, and mode specificity in unimolecular decomposition

## Abstract

A simple, but often reasonably accurate dynamical model - a synthesis of the semiclassical perturbtion (SCP) approximation of Miller and Smith and the infinite order sudden (IOS) approximation - has been shown previously to take an exceptionally simple form when applied to the reaction path Hamiltonian derived by Miller, Handy, and Adams. This paper shows how this combined SCP-IOS reaction path model can be used to provide a simple but comprehensive description of a variety of phenomena in the dynamics of polyatomic molecules.

- Authors:

- Publication Date:

- Research Org.:
- Lawrence Berkeley Lab., CA (USA)

- OSTI Identifier:
- 6087959

- Report Number(s):
- LBL-12842; CONF-8106160-1

ON: DE82000773

- DOE Contract Number:
- W-7405-ENG-48

- Resource Type:
- Conference

- Resource Relation:
- Conference: American conference on theoretical chemistry, Boulder, CO, USA, 21 Jun 1981

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CHEMICAL REACTION KINETICS; MATHEMATICAL MODELS; POLYATOMIC MOLECULES; DYNAMICS; DECOMPOSITION; HAMILTONIANS; SEMICLASSICAL APPROXIMATION; CHEMICAL REACTIONS; KINETICS; MATHEMATICAL OPERATORS; MECHANICS; MOLECULES; QUANTUM OPERATORS; REACTION KINETICS; 400201* - Chemical & Physicochemical Properties

### Citation Formats

```
Cerjan, C.J., Shi, S., and Miller, W.J.
```*Applications of a simple dynamical model to the reaction-path Hamiltonian: tunneling corrections to rate constants, product-state distributions, line widths of local-mode overtones, and mode specificity in unimolecular decomposition*. United States: N. p., 1981.
Web.

```
Cerjan, C.J., Shi, S., & Miller, W.J.
```*Applications of a simple dynamical model to the reaction-path Hamiltonian: tunneling corrections to rate constants, product-state distributions, line widths of local-mode overtones, and mode specificity in unimolecular decomposition*. United States.

```
Cerjan, C.J., Shi, S., and Miller, W.J. Mon .
"Applications of a simple dynamical model to the reaction-path Hamiltonian: tunneling corrections to rate constants, product-state distributions, line widths of local-mode overtones, and mode specificity in unimolecular decomposition". United States.
```

```
@article{osti_6087959,
```

title = {Applications of a simple dynamical model to the reaction-path Hamiltonian: tunneling corrections to rate constants, product-state distributions, line widths of local-mode overtones, and mode specificity in unimolecular decomposition},

author = {Cerjan, C.J. and Shi, S. and Miller, W.J.},

abstractNote = {A simple, but often reasonably accurate dynamical model - a synthesis of the semiclassical perturbtion (SCP) approximation of Miller and Smith and the infinite order sudden (IOS) approximation - has been shown previously to take an exceptionally simple form when applied to the reaction path Hamiltonian derived by Miller, Handy, and Adams. This paper shows how this combined SCP-IOS reaction path model can be used to provide a simple but comprehensive description of a variety of phenomena in the dynamics of polyatomic molecules.},

doi = {},

journal = {},

number = ,

volume = ,

place = {United States},

year = {1981},

month = {6}

}

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