Charge exchange and chemical reaction in the H2++H2 system. I. Characterization of the potential energy surfaces and nonadiabatic regions

Publisher Website
Google Scholar
Abstract
Potential energy surfaces for the H+4 system are calculated by the valence bond diatomics‐in‐molecules method in the zero overlap‐of‐atomic‐orbitals approximation. The adiabatic potential energy surfaces are obtained by the diagonalization of an 8×8 Hamiltonian matrix and are ideally suited for classical trajectory studies involving electronic transitions. The ground state surface of H+4 is discussed and particular emphasis is given to those regions of configuration space for which this surface avoids an intersection with that of the first excited electronic state.

This publication has 53 references indexed in Scilit: