Examining the accuracy of the infinite order sudden approximation using sensitivity analysis

Research output: Contribution to journalArticle

7 Scopus citations

Abstract

A method is developed for assessing the accuracy of scattering observables calculated within the framework of the infinite order sudden (IOS) approximation. In particular, we focus on the energy sudden assumption of the IOS method and our approach involves the determination of the sensitivity of the IOS scattering matrix SIOS with respect to a parameter which reintroduces the internal energy operator ȟ0 into the IOS Hamiltonian. This procedure is an example of sensitivity analysis of missing model components (ȟ0 in this case) in the reference Hamiltonian. In contrast to simple first-order perturbation theory a finite result is obtained for the effect of ȟ0 on SIOS. As an illustration, our method of analysis is applied to integral state-to-state cross sections for the scattering of an atom and rigid rotor. Results are generated within the He + H2 system and a comparison is made between IOS and coupled states cross sections and the corresponding IOS sensitivities. It is found that the sensitivity coefficients are very useful indicators of the accuracy of the IOS results. Finally, further developments and applications are discussed.

Original languageEnglish (US)
Pages (from-to)1728-1734
Number of pages7
JournalThe Journal of chemical physics
Volume75
Issue number4
DOIs
StatePublished - Jan 1 1981

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Examining the accuracy of the infinite order sudden approximation using sensitivity analysis'. Together they form a unique fingerprint.

  • Cite this