S-matrix version of the Hulthe´n–Kohn variational principle for quantum reactive scattering using finite elements Concepts, discretizations and internal basis sets

1997 ◽  
Vol 93 (6) ◽  
pp. 1027-1035 ◽  
Author(s):  
Ralph Jaquet ◽  
Andreas Kumpf ◽  
Martin Heinen
Keyword(s):  
Variational Principle ◽  
Finite Elements ◽  
Basis Sets ◽  
Reactive Scattering ◽  
Matrix Version ◽  
S Matrix ◽  
Quantum Reactive Scattering

scholarly journals Quantum scattering via the S‐matrix version of the Kohn variational principle

1988 ◽  
Vol 88 (10) ◽  
pp. 6233-6239 ◽  
Author(s):  
John Z. H. Zhang ◽  
Shih‐I. Chu ◽  
William H. Miller
Keyword(s):  
Variational Principle ◽  
Quantum Scattering ◽  
Matrix Version ◽  
S Matrix

QUANTUM REACTIVE SCATTERING USING THE S-MATRIX KOHN VARIATIONAL METHOD

1992 ◽  
Vol 03 (06) ◽  
pp. 1351-1364
Author(s):  
JOHN Z.H. ZHANG
Keyword(s):  
Variational Method ◽  
Three Dimensional ◽  
Short Review ◽  
The Body ◽  
Reactive Scattering ◽  
Numerical Techniques ◽  
Numerical Application ◽  
S Matrix ◽  
Distorted Waves ◽  
Quantum Reactive Scattering

This paper intends to give a short review on the recent progress and application of the S-matrix Kohn variational method to quantum reactive scattering in gas phase. The basic formalisms of the S-matrix Kohn method are reviewed and several numerical techniques that improve the efficiency of the Kohn method are described in the review. These include the body-fixed representation, quasi-adiabatic basis contraction method, and the use of distorted waves in numerical application. The efficacy of these numerical techniques are illustrated by numerical results obtained by using the latest version of the S-matrix Kohn variational method for three-dimensional F+H2 and F+D2 reactions.

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