The barriers for abstraction and exchange in H+HCl
- 15 March 1977
- journal article
- letter
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 66 (6), 2752-2753
- https://doi.org/10.1063/1.434227
Abstract
Ab initio configuration interaction calculations on the barriers to reaction for HHCl (abstraction) and HClH (exchange) potential energy surfaces are reported. (AIP)Keywords
This publication has 15 references indexed in Scilit:
- The low-lying states of hydrogen fluoride: Potential energy curves for the x 1Σ+, 3Σ+, 3Π, and 1Π statesThe Journal of Chemical Physics, 1976
- Polarization CI wavefunctions: the valence states of the NH radicalThe Journal of Chemical Physics, 1976
- Reaction rates and energy distributions among reaction products for the H+Cl2 and Cl+H2 reactionsThe Journal of Chemical Physics, 1975
- PNO–CI and CEPA studies of electron correlation effects. III. Spectroscopic constants and dipole moment functions for the ground states of the first-row and second-row diatomic hydridesThe Journal of Chemical Physics, 1975
- A paradox: The thermal rate coefficient for the H+DCl → HCl+D exchange reactionThe Journal of Chemical Physics, 1975
- General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluationThe Journal of Chemical Physics, 1973
- Isotope Exchange vs Abstraction for H + DClThe Journal of Chemical Physics, 1972
- Self-consistent-field potential energy surface in three dimensions for the Cl + H2 → ClH + H chemical reactionChemical Physics Letters, 1971
- An application of perturbation theory ideas in configuration interaction calculationsInternational Journal of Quantum Chemistry, 1968
- Gaussian-Type Functions for Polyatomic Systems. IThe Journal of Chemical Physics, 1965