The dynamical pattern of the 2-aminopyrazine-3-carboxylic acid molecule byinelastic and incoherent neutron scattering, Raman spectroscopy and ab initio calculations

Authors
Pawlukojc, A Natkaniec, I Malarski, Z Leciejewicz, J
Citation
A. Pawlukojc et al., The dynamical pattern of the 2-aminopyrazine-3-carboxylic acid molecule byinelastic and incoherent neutron scattering, Raman spectroscopy and ab initio calculations, J MOL STRUC, 516(1), 2000, pp. 7-14
Citations number
9
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
00222860 → ACNP
Volume
516
Issue
1
Year of publication
2000
Pages
7 - 14
Database
ISI
SICI code
0022-2860(20000104)516:1<7:TDPOT2>2.0.ZU;2-G
Abstract
Inelastic and incoherent neutron scattering and Raman spectra were measured for 3-amino-2-carboxylic acid. Geometries were optimised and harmonic freq uencies calculated at both semiempirical (AM1, MNDO, PM3) and ab initio Har tree-Fock (HF) levels using the 3-21G, 6-31G, 6-31G**, 6-311G and 6-311** b asis sets. The observed frequencies were assigned using the HF/6-311G resul ts. (C) 2000 Elsevier Science B.V. All rights reserved.