Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation

Authors
Manthe, U Huarte-Larranaga, F
Citation
U. Manthe et F. Huarte-larranaga, Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation, CHEM P LETT, 349(3-4), 2001, pp. 321-328
Citations number
18
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
349
Issue
3-4
Year of publication
2001
Pages
321 - 328
Database
ISI
SICI code
0009-2614(20011130)349:3-4<321:PFFRRC>2.0.ZU;2-Y
Abstract
An approach for the accurate calculation of partition functions is introduc ed. It employs the multi-configurational time-dependent Hartree (MCTDH) app roach to propagate wave packets in imaginary time. The initial wave packets to be propagated are obtained from a statistical sampling scheme. The sche me facilitates the efficient calculation of reactant partition functions re quired in accurate reaction rate calculations. As an example, the vibration al partition function of methane is studied. (C) 2001 Elsevier Science B.V. All rights reserved.