Inelastic collisions between an atom and a diatomic molecule. I. Theoretical and numerical considerations for the close coupling approximation

Journal Article · Mon Sep 01 04:00:00 EDT 1975 · J. Chem. Phys., v. 63, no. 5, pp. 1775-1782

DOI:https://doi.org/10.1063/1.431574· OSTI ID:4169576

Choi, B H; Tang, K T

The close coupled differential equations for rotational excitation in collisions between an atom and a diatomic molecule are reformulated. Although it is equivalent to other formulations, it is computationally more convenient and gives a simpler expression for differential cross sections. Questions concerning real boundary conditions and the unitarity of the S matrix are discussed. Stormer's algorithm for solving coupled differential equations is introduced for molecular scatterings. This numerical procedure, which is known to be very useful in nuclear scattering problems, has to be modified for molecular systems. It is capable of treating the case where all channels are open as well as the case where some of the channels are closed. This algorithm is compared with other typical procedures of solving coupled differential equations.

• Research Organization: Department of Physics, Pacific Lutheran University, Tacoma, Washington 98447
• Sponsoring Organization: USDOE
• NSA Number: NSA-33-001863
• OSTI ID: 4169576
• Journal Information: J. Chem. Phys., v. 63, no. 5, pp. 1775-1782, Journal Name: J. Chem. Phys., v. 63, no. 5, pp. 1775-1782; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

*ATOM-MOLECULE COLLISIONS-- ENERGY TRANSFER
640304* --Physics Research--Atomic
Molecular & Chemical Physics--Collision Phenomena
DIFFERENTIAL CROSS SECTIONS
N60400* --Physics (Atomic & Molecular)--Collision Phenomena
ROTATIONAL STATES
S MATRIX