Calculation of the rovibrational partition function using classical methods with quantum corrections

Authors
Prudente, FV Riganelli, A Varandas, AJC
Citation
Fv. Prudente et al., Calculation of the rovibrational partition function using classical methods with quantum corrections, J PHYS CH A, 105(21), 2001, pp. 5272-5279
Citations number
64
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
105
Issue
21
Year of publication
2001
Pages
5272 - 5279
Database
ISI
SICI code
1089-5639(20010531)105:21<5272:COTRPF>2.0.ZU;2-9
Abstract
The rovibrational partition functions of diatomic molecules are calculated using a classical framework plus quantum, semiclassical, and semiempirical corrections, The most popular methods to calculate such corrections are bri efly reviewed and applied to the benchmark H-2 molecule. A novel hybrid sch eme is proposed and applied to H-2, HCl, and ArO. Each method is analyzed w ith a view to find an economical way to calculate such corrections for poly atomic systems.