Potential energy surfaces for the H4 + 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 H4 + 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.
|Number of pages||10|
|Journal||Journal of Chemical Physics|
|Publication status||Published - 1978|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics