THE SC-OH AND SC+-OCH3 BOND-ENERGIES IN SCOH+, SCOCH3+, SC(OH)(2)(+),SCOHOCH3+, AND SC(OCH)(2)(+)()

Authors
BAUSCHLICHER CW PARTRIDGE H
Citation
Cw. Bauschlicher et H. Partridge, THE SC-OH AND SC+-OCH3 BOND-ENERGIES IN SCOH+, SCOCH3+, SC(OH)(2)(+),SCOHOCH3+, AND SC(OCH)(2)(+)(), Chemical physics letters, 284(5-6), 1998, pp. 308-312
Citations number
22
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
284
Issue
5-6
Year of publication
1998
Pages
308 - 312
Database
ISI
SICI code
0009-2614(1998)284:5-6<308:TSASBI>2.0.ZU;2-R
Abstract
The greometries of ScOCH3+, ScOHOCH3+ and Sc(OCH3)(2)(+) have been opt imized rind the zero-point energies computed using the B3LYP approach. The Sc+-OH and Sc+-OCH3 bond energies have been computed at the B3LYP and CCSD(T) levels of theory. These results are compared to the previ ous results for ScOH+ and Sc(OH)(2)(+). The Sc+-OCH3 bond is found to be about 6 kcal/mol weaker than the Sc+-OH bond. The results are compa red with experiment and previous theoretical results at the MP2 level. (C) 1998 Elsevier Science B.V.