INFLUENCE OF THE INTRAMOLECULAR POTENTIAL OF ADSORBED HYDROGEN ON FREQUENCY-SHIFT CALCULATIONS

Authors
LARIN AV
Citation
Av. Larin, INFLUENCE OF THE INTRAMOLECULAR POTENTIAL OF ADSORBED HYDROGEN ON FREQUENCY-SHIFT CALCULATIONS, Chemical physics letters, 232(4), 1995, pp. 383-386
Citations number
22
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
232
Issue
4
Year of publication
1995
Pages
383 - 386
Database
ISI
SICI code
0009-2614(1995)232:4<383:IOTIPO>2.0.ZU;2-Y
Abstract
The influence of the choice of the intramolecular potential on the res ulting frequency shift of the fundamental vibrational transition in th e dihydrogen molecule adsorbed on zeolite NaA is estimated. It is show n that an improved Morse potential and the potential calculated by Kol os and Wolniewicz lead to the same frequency shift value. Application of the Buckingham method for the frequency shift calculation to this c ase is discussed.