Published May 15, 1982
| Version v1
Journal article
Solution of the coupled equations of inelastic atom--molecule scattering for a single initial state. II. Use of nondiagonal matrix Green functions
Creators
- 1. National Resource for Computation in Chemistry, Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720
Description
This paper presents improvements to a previoulsy developed interative method for computing a single column of the coupled channel S matrix. Nondiagonal matrix Green functions are used in the integral equations and a new numerically stable algorithm is introduced for their evaluation. Improvements in covergence and computer time are demonstrated. Test cases of up to 510 coupled equations have been solved. Integral and differential cross sections have been computed for rotational excitations of CO by He at a collision energy of 1822 cm-1. The results are compared with quasiclassical and IOS calculations
Additional details
Publishing Information
- Journal Title
- J. Chem. Phys.
- Journal Volume
- 76
- Journal Issue
- 10
- Series
- J. Chem. Phys.
- Journal Page Range
- 4925-4931
- ISSN
- 0021-9606
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 13693185
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- ATOM-MOLECULE COLLISIONS; CARBON MONOXIDE; DIFFERENTIAL CROSS SECTIONS; EXCITATION; GREEN FUNCTION; HELIUM; INTEGRAL CROSS SECTIONS; ITERATIVE METHODS; ROTATIONAL STATES; S MATRIX
- Descriptors DEC
- ATOM COLLISIONS; CARBON COMPOUNDS; CARBON OXIDES; CHALCOGENIDES; COLLISIONS; CROSS SECTIONS; ELEMENTS; ENERGY LEVELS; ENERGY-LEVEL TRANSITIONS; EXCITED STATES; FUNCTIONS; MATRICES; MOLECULE COLLISIONS; NONMETALS; OXIDES; OXYGEN COMPOUNDS; RARE GASES