Calculation of resonance states of non-rotating HOCl using an accurate ab initio potential

Citation
S. Skokov et al., Calculation of resonance states of non-rotating HOCl using an accurate ab initio potential, PCCP PHYS C, 1(6), 1999, pp. 1279-1282
Citations number
26
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN journal
14639076 → ACNP
Volume
1
Issue
6
Year of publication
1999
Pages
1279 - 1282
Database
ISI
SICI code
1463-9076(19990315)1:6<1279:CORSON>2.0.ZU;2-R
Abstract
Complex L-2 calculations for selected resonance states of non-rotating HOCl are reported using a recently developed, accurate ab initio potential ener gy surface [S. Skokov, J. M. Bowman and K. A. Peterson, J. Chem. Phys., 199 8, 109, 2662]. The calculations are carried out for energies up to 10 kcal mol(-1) above the dissociation limit with a truncation/recoupling method an d a Chebyshev propagation/filter diagonalization. Final rotational states d istribution of the OH fragment are also reported for two contrasting resona nces, using the truncation/recoupling method.