THEORETICAL-STUDY OF POSSIBLE PRODUCTS OF THE COMBINATION OF H2O AND HCN

Authors
JENSEN JO KRISHNAN PN BURKE LA
Citation
Jo. Jensen et al., THEORETICAL-STUDY OF POSSIBLE PRODUCTS OF THE COMBINATION OF H2O AND HCN, Journal of molecular structure. Theochem, 370(2-3), 1996, pp. 245-252
Citations number
14
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
370
Issue
2-3
Year of publication
1996
Pages
245 - 252
Database
ISI
SICI code
0166-1280(1996)370:2-3<245:TOPPOT>2.0.ZU;2-W
Abstract
Twenty-two structures with the empirical formula H3CNO are presented. These structures are examined since they have the same formula as the H2O ... HCN complex. The H2O ... HCN potential energy surface is of in terest to chemists studying the water catalyzed polymerization of HCN. Structures, thermodynamics, and vibrational spectra are examined.