Abstract
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.
Original language | English |
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Pages (from-to) | 185-194 |
Number of pages | 10 |
Journal | Journal of Chemical Physics |
Volume | 68 |
Issue number | 1 |
Publication status | Published - 1978 |
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics