Anharmonic corrections to structural experiment data

Authors
Citation
Va. Sipachev, Anharmonic corrections to structural experiment data, STRUCT CHEM, 11(2-3), 2000, pp. 167-172
Citations number
11
Categorie Soggetti
Chemistry
Journal title
STRUCTURAL CHEMISTRY
ISSN journal
10400400 → ACNP
Volume
11
Issue
2-3
Year of publication
2000
Pages
167 - 172
Database
ISI
SICI code
1040-0400(200006)11:2-3<167:ACTSED>2.0.ZU;2-E
Abstract
Anharmonic corrections to internuclear distances observed in diffraction an d microwave experiments are calculated at the level of first-order perturba tion theory. The results obtained for a simple system with the use of a qua ntum-mechanical potential function are compared with the values calculated according to currently used approximations. It is shown that the diatomic a pproximation enormously exaggerates anharmonic corrections to distances bet ween nonhydrogen atoms.