Charge exchange and chemical reaction in the H2++H2 system. I. Characterization of the potential energy surfaces and nonadiabatic regions
1978; American Institute of Physics; Volume: 68; Issue: 1 Linguagem: Inglês
10.1063/1.435481
ISSN1520-9032
AutoresJ. R. Stine, James T. Muckerman,
Tópico(s)Spectroscopy and Quantum Chemical Studies
ResumoPotential 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.
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