Quantum and quasiclassical reactive scattering of O({sup 1}D)+HCl using an ab initio potential.
Journal Article
·
· Chem. Phys. Lett.
We report quasiclassical trajectory and quantum wavepacket calculations for the reaction of O({sup 1}D)+HCl using a recent ab initio potential energy surface. The quantum calculations, done only for zero total angular momentum and HCl(v=j=0), agree well with corresponding trajectory results in terms of total reactivity and the ClO/OH branching ratio. Quasiclassical trajectory cross-sections to final vibrational states of the OH and ClO products, the ClO/OH branch.
- Research Organization:
- Argonne National Laboratory (ANL)
- Sponsoring Organization:
- SC
- DOE Contract Number:
- AC02-06CH11357
- OSTI ID:
- 942719
- Report Number(s):
- ANL/CHM/JA-33964
- Journal Information:
- Chem. Phys. Lett., Journal Name: Chem. Phys. Lett. Journal Issue: 3-4 ; Dec. 24, 1999 Vol. 315; ISSN CHPLBC; ISSN 0009-2614
- Country of Publication:
- United States
- Language:
- ENGLISH
Similar Records
Quantum and quasiclassical calculations on the OH+CO[r arrow]CO[sub 2]+H reaction
Quantum reactive scattering of O({sup 1}D) + H{sub 2} and O({sup 1}D) + HD.
Vibrational Spectra from Quasiclassical Direct Ab Initio Dynamics
Journal Article
·
Wed Sep 15 00:00:00 EDT 1993
· Journal of Chemical Physics; (United States)
·
OSTI ID:6299294
Quantum reactive scattering of O({sup 1}D) + H{sub 2} and O({sup 1}D) + HD.
Journal Article
·
Wed Dec 31 23:00:00 EST 1997
· Faraday Discuss.
·
OSTI ID:938321
Vibrational Spectra from Quasiclassical Direct Ab Initio Dynamics
Book
·
Sun Oct 31 23:00:00 EST 2004
·
OSTI ID:990607