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 |
|---|---|
| Pages (from-to) | 185-194 |
| Number of pages | 10 |
| Journal | Journal of Chemical Physics |
| Volume | 68 |
| Issue number | 1 |
| Publication status | Published - 1978 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Charge exchange and chemical reaction in the H2 ++H2 system. I. Characterization of the potential energy surfaces and nonadiabatic regions. / Stine, J. R.; Muckerman, James.
In: Journal of Chemical Physics, Vol. 68, No. 1, 1978, p. 185-194.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Charge exchange and chemical reaction in the H2 ++H2 system. I. Characterization of the potential energy surfaces and nonadiabatic regions
AU - Stine, J. R.
AU - Muckerman, James
PY - 1978
Y1 - 1978
N2 - 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.
AB - 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.
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UR - http://www.scopus.com/inward/citedby.url?scp=0001471474&partnerID=8YFLogxK
M3 - Article
VL - 68
SP - 185
EP - 194
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 1
ER -