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

J. R. Stine, James Muckerman

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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 languageEnglish
Pages (from-to)185-194
Number of pages10
JournalJournal of Chemical Physics
Volume68
Issue number1
Publication statusPublished - 1978

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Potential energy surfaces
charge exchange
Chemical reactions
chemical reactions
Ion exchange
potential energy
Hamiltonians
Electronic states
Electron transitions
Ground state
Trajectories
Molecules
electronics
intersections
trajectories
valence
orbitals
ground state
configurations
approximation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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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.",
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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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