IS THE (C)OVER-TILDE STATE OF CH2 LINEAR OR BENT

Authors
Citation
Cw. Bauschlicher, IS THE (C)OVER-TILDE STATE OF CH2 LINEAR OR BENT, Theoretical chemistry accounts, 96(1), 1997, pp. 11-13
Citations number
12
Categorie Soggetti
Chemistry Physical
ISSN journal
1432881X
Volume
96
Issue
1
Year of publication
1997
Pages
11 - 13
Database
ISI
SICI code
1432-881X(1997)96:1<11:IT(SOC>2.0.ZU;2-T
Abstract
The (c) over tilde state of CH2 is found to be bent at the highest lev els of theory used in this work, but the energy difference between the linear and bent geometries is only about 10 cm(-1). Improving the bas is set or correlation treatment favors the linear geometry over the be nt, thus it is impossible to definitively determine if the (c) over ti lde state has a barrier in its bending potential. If there is a barrie r, it is clear that it will be so small that the (c) over tilde state will be quasilinear.