Exact treatment of classical trajectories governed by an isotropic potential for linewidth computations
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/260810
- author
- Afzelius, Mikael LU ; Buldyreva, J and Bonamy, J
- organization
- publishing date
- 2004
- 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
- 2016-04-01 12:33:19
- date last changed
- 2022-03-29 02:30:08
@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}},
doi = {{10.1080/00268970412331287098}},
volume = {{102}},
year = {{2004}},
}