The Density Matrix of H2-N2, in the Coordinate Representation: A Monte Carlo Calculation of the Far-Wing Line Shape - Softcover

Ma, Q; Tipping, R H

Softcover

ISBN 10: 128928248X ISBN 13: 9781289282486

Publisher: Bibliogov, 2013

Synopsis

The far-wing line shape theory within the binary collision and quasistatic framework has been developed using the coordinate representation. Within this formalism, the main computational task is the evaluation of multidimensional integrals whose variables are the orientational angles needed to specify the initial and final positions of the system during transition processes. Using standard methods, one is able to evaluate the 7-dimensional integrations required for linear molecular systems, or the 7-dimensional integrations for more complicated asymmetric-top (or symmetric-top) molecular systems whose interaction potential contains cyclic coordinates. In order to obviate this latter restriction on the form of the interaction potential, a Monte Carlo method is used to evaluate the 9-dimensional integrations required for systems consisting of one asymmetric-top (or symmetric-top) and one linear molecule, such as H20-N2. Combined with techniques developed previously to deal with sophisticated potential models, one is able to implement realistic potentials for these systems and derive accurate, converged results for the far-wing line shapes and the corresponding absorption coefficients. Conversely, comparison of the far-wing absorption with experimental data can serve as a sensitive diagnostic tool in order to obtain detailed information on the short-range anisotropic dependence of interaction potentials.

Edition details

• Publisher: Bibliogov
• Publication date: 2013
• Language: English
• ISBN 10: 128928248X
• ISBN 13: 9781289282486
• Binding: Paperback
• Number of pages: 38