The connection between experimental observables and the potential energy surface in the He-HT system

Maureen J. Smith; Herschel Rabitz

doi:10.1016/0301-0104(90)89012-F

The connection between experimental observables and the potential energy surface in the He-HT system

Maureen J. Smith, Herschel Rabitz

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4 Scopus citations

Abstract

The effect of infinitesimal functional variations in a rigid rotor He-HT potential surface on several different types of observables - inelastic cross sections, rate constants, and rotational energy level populations - is examined. The dynamic and kinetic observables studied were found to be most sensitive to the V₁ (r) component of the potential with the region of highest sensitivity dependent upon the energy or temperature as well as the states related by the individual observable. Sensitivity to the entire surface tends to show more structure due to interference among sensitivities to the individual potential components. While a reasonable amount of information on the underlying potential is retained, significant information loss has been observed in the transition from the microscopic observables to the macroscopic ones.

Original language	English (US)
Pages (from-to)	117-128
Number of pages	12
Journal	Chemical Physics
Volume	148
Issue number	1
DOIs	https://doi.org/10.1016/0301-0104(90)89012-F
State	Published - Nov 15 1990

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0301-0104(90)89012-F

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abstract = "The effect of infinitesimal functional variations in a rigid rotor He-HT potential surface on several different types of observables - inelastic cross sections, rate constants, and rotational energy level populations - is examined. The dynamic and kinetic observables studied were found to be most sensitive to the V1 (r) component of the potential with the region of highest sensitivity dependent upon the energy or temperature as well as the states related by the individual observable. Sensitivity to the entire surface tends to show more structure due to interference among sensitivities to the individual potential components. While a reasonable amount of information on the underlying potential is retained, significant information loss has been observed in the transition from the microscopic observables to the macroscopic ones.",

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N2 - The effect of infinitesimal functional variations in a rigid rotor He-HT potential surface on several different types of observables - inelastic cross sections, rate constants, and rotational energy level populations - is examined. The dynamic and kinetic observables studied were found to be most sensitive to the V1 (r) component of the potential with the region of highest sensitivity dependent upon the energy or temperature as well as the states related by the individual observable. Sensitivity to the entire surface tends to show more structure due to interference among sensitivities to the individual potential components. While a reasonable amount of information on the underlying potential is retained, significant information loss has been observed in the transition from the microscopic observables to the macroscopic ones.

AB - The effect of infinitesimal functional variations in a rigid rotor He-HT potential surface on several different types of observables - inelastic cross sections, rate constants, and rotational energy level populations - is examined. The dynamic and kinetic observables studied were found to be most sensitive to the V1 (r) component of the potential with the region of highest sensitivity dependent upon the energy or temperature as well as the states related by the individual observable. Sensitivity to the entire surface tends to show more structure due to interference among sensitivities to the individual potential components. While a reasonable amount of information on the underlying potential is retained, significant information loss has been observed in the transition from the microscopic observables to the macroscopic ones.

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The connection between experimental observables and the potential energy surface in the He-HT system

Abstract

All Science Journal Classification (ASJC) codes

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