Progress of basis optimization techniques in variational calculation of quantum reactive scattering

Research output: Contribution to journalArticle

Abstract

This paper describes several efficient basis optimization methods that we have developed in the application of S-matrix Kohn variational method to quantum reactive scattering. Specifically, we employ a minimum-K body-fixed representation combined with the use of quasiadiabatic basis functions for the expansion of the full reactive scattering wave function. This new basis function approach significantly reduces the size of the "larger" matrix of the final linear algebraic equation in the calculation of reaction cross sections. The accuracy of the calculation can be easily controlled by systematically increasing or decreasing the values of two parameters Kmax and α, and convergence to the full basis set results can be reached. Numerical test calculations are carried out for the 3D H + H2 reaction for the total angular momentum J = 10 and for the 3D F + H2 reaction for J = 0, 1, and 2. These calculations demonstrate that our basis optimization approach is very efficient for computing reaction cross sections. Since variational scattering calculations are ultimately limited by the size of the basis set, our method is a stride forward in the applications of variational approach to quantum reactive scattering.

Original languageEnglish (US)
Pages (from-to)6047-6054
Number of pages8
JournalThe Journal of chemical physics
Volume94
Issue number9
StatePublished - 1991

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Scattering
optimization
scattering
Angular momentum
cross sections
linear equations
matrices
Wave functions
Linear equations
angular momentum
wave functions
expansion

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Progress of basis optimization techniques in variational calculation of quantum reactive scattering. / Zhang, John.

In: The Journal of chemical physics, Vol. 94, No. 9, 1991, p. 6047-6054.

Research output: Contribution to journalArticle

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