TORSIONAL TIME-CORRELATION FUNCTION FOR ONE-DIMENSIONAL SYSTEMS WITH BARRIER CROSSING - PERIODIC POTENTIAL

Authors
PERICO A PRATOLONGO R FREED KF SZABO A
Citation
A. Perico et al., TORSIONAL TIME-CORRELATION FUNCTION FOR ONE-DIMENSIONAL SYSTEMS WITH BARRIER CROSSING - PERIODIC POTENTIAL, The Journal of chemical physics, 101(3), 1994, pp. 2554-2561
Citations number
12
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
101
Issue
3
Year of publication
1994
Pages
2554 - 2561
Database
ISI
SICI code
0021-9606(1994)101:3<2554:TTFFOS>2.0.ZU;2-9
Abstract
The one-variable Smoluchowski equation is used to study various system atic approximation schemes to the torsional angle time correlation fun ction for a system with a multibarrier periodic potential. The memory function is evaluated as a function of the barrier height using both t he Mori continued fraction expansion and a related but more efficient matrix expansion method. An exact integral relation for the correlatio n time is derived and is compared with the approximations.