A double many-body expansion of the two lowest-energy potential surfaces and nonadiabatic coupling for H3
- 1 June 1987
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 86 (11), 6258-6269
- https://doi.org/10.1063/1.452463
Abstract
We present a consistent analytic representation of the two lowest potential energy surfaces for H3 and their nonadiabatic coupling. The surfaces are fits to ab initio calculations published previously by Liu and Siegbahn and also to new ab initio calculations reported here. The analytic representations are especially designed to be valid in the vicinity of the conical intersection of the two lowest surfaces, at geometries important for the H+H2 reaction, and in the van der Waals regions.Keywords
This publication has 59 references indexed in Scilit:
- Classical barrier height for H+H2→H2+HThe Journal of Chemical Physics, 1984
- Accurate calculations of the rate constants and kinetic isotope effects for tritium-substituted analogs of the atomic hydrogen + molecular hydrogen reactionThe Journal of Physical Chemistry, 1983
- Comparison of the convergence characteristics of some iterative wave function optimization methodsThe Journal of Chemical Physics, 1982
- Two-Body, Spherical, Atom-Atom, and Atom-Molecule Interaction EnergiesAnnual Review of Physical Chemistry, 1980
- Excited electronic states of H3and their role in the dissociative recombination of H3+Journal of Physics B: Atomic and Molecular Physics, 1979
- Experimental determination of the isotropic part of the D–H2 potential surfaceThe Journal of Chemical Physics, 1979
- Functional representation of Liu and Siegbahn’s accurate a b i n i t i o potential energy calculations for H+H2The Journal of Chemical Physics, 1978
- Evaluation of molecular integrals over Gaussian basis functionsThe Journal of Chemical Physics, 1976
- Rotational Excitation of the (H,) SystemPhysical Review B, 1969
- Rotational excitation of H2and D2by H impactProceedings of the Physical Society, 1966