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Exact treatment of classical trajectories governed by an isotropic potential for linewidth computations

Afzelius, Mikael LU ; Buldyreva, J and Bonamy, J (2004) In Molecular Physics 102(16-17). p.1759-1765
Abstract
Two models for exact classical trajectories in the field of an isotropic potential are investigated for the purpose of semiclassical linebroadening calculations. The first directly uses the exact solution of the classical equation of motion. The second starts from the equation of motion and computes the trajectory by numerical solution of the differential equations. In the framework of both models, all the computations are performed numerically, thus allowing the use of refined ab initio potential energy surfaces. For the example of the linebroadening of pure nitrogen and carbon monoxide, it is shown that, owing to the dominant short-range forces in these self-perturbed molecular systems, the limiting case corresponding to traditional... (More)
Two models for exact classical trajectories in the field of an isotropic potential are investigated for the purpose of semiclassical linebroadening calculations. The first directly uses the exact solution of the classical equation of motion. The second starts from the equation of motion and computes the trajectory by numerical solution of the differential equations. In the framework of both models, all the computations are performed numerically, thus allowing the use of refined ab initio potential energy surfaces. For the example of the linebroadening of pure nitrogen and carbon monoxide, it is shown that, owing to the dominant short-range forces in these self-perturbed molecular systems, the limiting case corresponding to traditional parabolic trajectories can be used without any important loss of precision. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Molecular Physics
volume
102
issue
16-17
pages
1759 - 1765
publisher
Taylor & Francis
external identifiers
  • wos:000225135800008
  • scopus:9144263807
ISSN
1362-3028
DOI
10.1080/00268970412331287098
language
English
LU publication?
yes
id
cf49da71-cb9d-457f-a151-855ab02ce324 (old id 260810)
date added to LUP
2007-08-28 15:26:14
date last changed
2017-01-01 05:14:52
@article{cf49da71-cb9d-457f-a151-855ab02ce324,
  abstract     = {Two models for exact classical trajectories in the field of an isotropic potential are investigated for the purpose of semiclassical linebroadening calculations. The first directly uses the exact solution of the classical equation of motion. The second starts from the equation of motion and computes the trajectory by numerical solution of the differential equations. In the framework of both models, all the computations are performed numerically, thus allowing the use of refined ab initio potential energy surfaces. For the example of the linebroadening of pure nitrogen and carbon monoxide, it is shown that, owing to the dominant short-range forces in these self-perturbed molecular systems, the limiting case corresponding to traditional parabolic trajectories can be used without any important loss of precision.},
  author       = {Afzelius, Mikael and Buldyreva, J and Bonamy, J},
  issn         = {1362-3028},
  language     = {eng},
  number       = {16-17},
  pages        = {1759--1765},
  publisher    = {Taylor & Francis},
  series       = {Molecular Physics},
  title        = {Exact treatment of classical trajectories governed by an isotropic potential for linewidth computations},
  url          = {http://dx.doi.org/10.1080/00268970412331287098},
  volume       = {102},
  year         = {2004},
}