Calculation of vibrational zero-point energy

Authors
Rahal, M Hilali, M El Hammadi, A El Mouhtadi, M El Hajbi, A
Citation
M. Rahal et al., Calculation of vibrational zero-point energy, J MOL ST-TH, 572, 2001, pp. 73-80
Citations number
15
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
572
Year of publication
2001
Pages
73 - 80
Database
ISI
SICI code
0166-1280(20010917)572:<73:COVZE>2.0.ZU;2-A
Abstract
We have established an empirical formula for calculating the zero-point ene rgy (ZPE) of organic compounds. We applied this formula to 80 molecular sys tems, and compared it to the AM1 semi-empirical method, in both cases with satisfactory results. We also observed that the sum ZPE + H(T) - H(0) and t he empirically derived ZPE(empirical) are related by a quasilinear relation . (C) 2001 Elsevier Science B.V. All rights reserved.