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A pointwise representation of the s-matrix Kohn variational principle for quantum scattering

Andrew C. Peet, +1 more
- 19 Aug 1988 - 
- Vol. 149, Iss: 3, pp 257-264
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TLDR
In this article, a method for reducing the complexity of scattering calculations carried out using the Kohn variational principle is proposed, which is based upon the use of a pointwise representation for the L 2 part of the basis set and eliminates the need to explicitly evaluate any integrals involving such functions.
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This article is published in Chemical Physics Letters.The article was published on 1988-08-19 and is currently open access. It has received 17 citations till now. The article focuses on the topics: Pointwise & Variational principle.

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Citations
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Quantum scattering via the log derivative version of the Kohn variational principle

David E. Manolopoulos, +1 more
- 04 Nov 1988 - 
TL;DR: In this paper, a new radial basis set is devised which is both (a) ideally suited to the log derivative boundary value problem, and (b) directly amenable to a discrete representation based on Gauss-Lobatto quadrature.
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Beyond transition-state theory: A rigorous quantum theory of chemical reaction rates

William H. Miller
- 01 Apr 1993 - 
TL;DR: In this article, the authors present a theoretical approach for calculating the rate constant of a chemical reaction that avoids the need to solve the complete state-to-state reactive scattering problem, with no explicit information about reactant and product states being required.
Journal ArticleDOI

Vibrational structure of hydrogen cyanide up to 18 900 cm −1

Xueming Yang, +2 more
- 01 Sep 1990 - 
TL;DR: In this article, a set of anharmonic vibrational constants was derived, unifying the SEP data reported here with previous infrared and overtone data, which is expected to be able to predict the position of normal mode states below 19 000 cm−1 with an accuracy within 3 cm −1.
Journal ArticleDOI

Iterative solution in quantum scattering theory. The log derivative Kohn approach

David E. Manolopoulos, +2 more
- 01 Jan 1990 - 
TL;DR: In this article, the log derivative version of the Kohn variational principle is reviewed in the context of a general inelastic molecular collision, and the possibility of solving the resulting linear equations iteratively for a single initial state column of the scattering matrix, S, is made.
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A collocation approach for quantum scattering based on the S‐matrix version of the Kohn variational principle

Weitao Yang, +2 more
- 15 Dec 1989 - 
TL;DR: In this article, a collocation approach based on the S-matrix version of the Kohn variational principle with a different linear expansion used for the two wave functions is presented, where one is a linear combination of basis functions and the other is a pointwise representation with proper asymptotic conditions imposed.
References
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Quantum scattering via the Smatrix version of the Kohn variational principle

John Z. H. Zhang, +1 more
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ℒ2 Solution of the quantum mechanical reactive scattering problem. The threshold energy for D + H2(v = 1) → HD + H

Kenneth Haug, +5 more
- 01 Dec 1986 - 
TL;DR: In this article, the first results for quantum mechanical calculations of chemical reaction probabilities are presented, which involves the expansion of the amplitude density due to the difference between the true interaction potential and a distortion potential in a square integrable basis set and the solution of a large set of coupled equations for the basis function coefficients.
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New method for quantum reactive scattering, with applications to the 3-D H+H2 reaction

John Z. H. Zhang, +1 more
- 09 Oct 1987 - 
TL;DR: In this paper, the Kohn variational method is applied to 3D H + H 2 reactive scattering and the results show that it is numerically stable within a broad range of energies and converges fast with respect to basis set and numerical parameters.
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Accurate three‐dimensional quantum scattering calculations for F+H2→HF+H

John Z. H. Zhang, +1 more
- 01 Apr 1988 - 
TL;DR: In this article, a new approach for carrying out quantum scattering calculations for the fluorine and hydrogen reaction is reported, which is based on Miller's formulation of reactive scattering and uses the S−matrix version of the Kohn variational principle.
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Discrete variable theory of triatomic photodissociation

R. W. Heather, +1 more
- 01 Jul 1983 - 
TL;DR: In this article, the discrete variable theory of photodissociation is applied to the model dissociation of bent HCN in which the CN fragment is treated as a rigid rotor.
Related Papers (5)

A new basis set method for quantum scattering calculations

William H. Miller, +1 more
- 01 Jun 1987 - 

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

John Z. H. Zhang, +3 more
- 15 May 1988 - 

Quantum reactive scattering via the S-matrix version of the Kohn variational principle: Integral cross sections For H+H2(ν1=j1=0)→H2(ν2=1, j2= 1, 3) + H in the energy range Etotal = 0.9–1.4 eV

John Z. H. Zhang, +1 more
- 30 Dec 1988 - 

New method for quantum reactive scattering, with applications to the 3-D H+H2 reaction

John Z. H. Zhang, +1 more
- 09 Oct 1987 - 

Variational Methods in Nuclear Collision Problems

Walter Kohn
- 15 Dec 1948 - 
Frequently Asked Questions (1)
Q1. What contributions have the authors mentioned in the paper "A pointwise representation of the s-matrix kohn variational principle for quantum scattering" ?

In this paper, a pointwise representation of the Kohn variational expression for the L2 part of the basis set is proposed.