The role of the potential surface in transport and relaxation phenomena in the He-H2 system

Maureen J. Smith; Shenghua Shi; Herschel Rabitz; Frederick R.W. McCourt

doi:10.1063/1.460196

The role of the potential surface in transport and relaxation phenomena in the He-H₂ system

Maureen J. Smith, Shenghua Shi, Herschel Rabitz, Frederick R.W. McCourt

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5 Scopus citations

Abstract

This paper examines the role of the potential surface of the rigid rotor He-H₂ system upon a variety of transport and relaxation cross sections, including some involving field effects. The technique of functional sensitivity analysis is used to explore these issues. Three different levels of cross sections were studied: microscopic, thermally averaged, and effective cross sections. The cross sections studied were found to be sensitive to differing components of the potential energy surface, with some cross sections being more sensitive to either the slope or the magnitude of the potential components. The degree of information loss in the progression from microscopic to bulk observables is highly dependent on the individual phenomenon.

Original language	English (US)
Pages (from-to)	7125-7135
Number of pages	11
Journal	The Journal of chemical physics
Volume	94
Issue number	11
DOIs	https://doi.org/10.1063/1.460196
State	Published - 1991

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.460196

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abstract = "This paper examines the role of the potential surface of the rigid rotor He-H2 system upon a variety of transport and relaxation cross sections, including some involving field effects. The technique of functional sensitivity analysis is used to explore these issues. Three different levels of cross sections were studied: microscopic, thermally averaged, and effective cross sections. The cross sections studied were found to be sensitive to differing components of the potential energy surface, with some cross sections being more sensitive to either the slope or the magnitude of the potential components. The degree of information loss in the progression from microscopic to bulk observables is highly dependent on the individual phenomenon.",

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AB - This paper examines the role of the potential surface of the rigid rotor He-H2 system upon a variety of transport and relaxation cross sections, including some involving field effects. The technique of functional sensitivity analysis is used to explore these issues. Three different levels of cross sections were studied: microscopic, thermally averaged, and effective cross sections. The cross sections studied were found to be sensitive to differing components of the potential energy surface, with some cross sections being more sensitive to either the slope or the magnitude of the potential components. The degree of information loss in the progression from microscopic to bulk observables is highly dependent on the individual phenomenon.

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The role of the potential surface in transport and relaxation phenomena in the He-H₂ system

Abstract

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