HIGHLY EXCITED VIBRATIONAL-STATES OF ACETYLENE - A VARIATIONAL CALCULATION

Authors
SIBERT EL MAYRHOFER RC
Citation
El. Sibert et Rc. Mayrhofer, HIGHLY EXCITED VIBRATIONAL-STATES OF ACETYLENE - A VARIATIONAL CALCULATION, The Journal of chemical physics, 99(2), 1993, pp. 937-944
Citations number
22
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
99
Issue
2
Year of publication
1993
Pages
937 - 944
Database
ISI
SICI code
0021-9606(1993)99:2<937:HEVOA->2.0.ZU;2-2
Abstract
The vibrational states of a planar model of acetylene are obtained usi ng a discrete variable representation. This representation takes advan tage of the dynamic separability of high frequency stretching motions and low frequency bending motions. We obtain bend states up to 8770 cm -1 above the zero point energy converged to within +/- 2 cm-1.