RENNER-TELLER VIBRONIC POTENTIAL CONSTANTS FOR HCO

Authors
BREZA M BITTEREROVA M
Citation
M. Breza et M. Bittererova, RENNER-TELLER VIBRONIC POTENTIAL CONSTANTS FOR HCO, Journal of molecular structure. Theochem, 423(3), 1998, pp. 245-250
Citations number
22
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
423
Issue
3
Year of publication
1998
Pages
245 - 250
Database
ISI
SICI code
0166-1280(1998)423:3<245:RVPCFH>2.0.ZU;2-V
Abstract
The adiabatic potential surface of HCO obtained by the single-referenc e ACPF method is quantitatively described using re-derived formula bas ed on the treatment used for Jahn-Teller systems. The harmonic force c onstant related to the bending vibration is negative with a lower abso lute value than the corresponding vibronic constant. An insufficient n umber of potential constants related to bending vibrations may lead to qualitatively incorrect results. (C) 1998 Elsevier Science B.V.