Comparison of numerical methods for solving the second-order differential equations of molecular scattering theory
L.D Thomas,Millard H. Alexander,B.R Johnson,William A. Lester,J.C Light,K.D McLenithan,Gregory A. Parker,M.J Redmon,T.G Schmalz,D Secrest,Robert B. Walker +10 more
TLDR
In this paper, a comparison of 11 different methods applied to three different test problems was made and the results of the initial tests indicated that an improved method might be obtained by using different methods in different integration regions.About:
This article is published in Journal of Computational Physics.The article was published on 1981-06-01 and is currently open access. It has received 76 citations till now. The article focuses on the topics: Numerical methods for ordinary differential equations & Differential equation.read more
Figures
TABLE V. dt/dr (sec/Bohr), computer time for integrating a unit distance vs. r for Test 1. El and E2 refer to first and second energy calculations, respectively. Time (at bottom of table) is the total time for inte- 
Fig. 1. Test 1. Comparison of dt/dr for the LOGO, VIVS, and INSCAT programs. El and E2 indicate first and second energy calculations respectively.
Citations
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Journal ArticleDOI
Quantum reactive scattering in three dimensions using hyperspherical (APH) coordinates. Theory
Russell T Pack,Gregory A. Parker +1 more
TL;DR: The theory of reactive rearrangement scattering for three atoms in three dimensions using adiabatically adjusting, principal axes hyperspherical (APH) coordinates is given in this article.
Journal ArticleDOI
A stable linear reference potential algorithm for solution of the quantum close‐coupled equations in molecular scattering theory
TL;DR: In this paper, the linear reference potential method for solution of the close-coupled equations, which arise in inelastic scattering theory, can be reformulated in terms of an "imbedding-type" propagator.
Journal ArticleDOI
Rotationally inelastic collisions between a diatomic molecule in a2Π electronic state and a structureless target
TL;DR: In this paper, the authors present the full close-coupling formulation of the collision between a diatomic molecule in a 2Π state in the Hund's case (a) limit and a structureless target.
Journal ArticleDOI
Adiabatic and diabatic potential energy surfaces for collisions of CN(X 2Σ+, A 2Π) with He
TL;DR: In this article, the interaction potential energy surfaces for CN(X 2∑+, A 2∏)+He have been computed from ab initio MCSCF and MCSC-CI wave functions using an extensive basis set.
References
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Book
Numerical Analysis
TL;DR: This report contains a description of the typical topics covered in a two-semester sequence in Numerical Analysis, and describes the accuracy, efficiency and robustness of these algorithms.
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The multichannel log-derivative method for scattering calculations
TL;DR: In this paper, a new method for solving multichannel scattering problems is presented, which is an efficient algorithm for numerically solving the matrix Ricatti equation for the logarithmic derivative of the wave function.