Critical evaluation of classical trajectory surface-hopping methods as applied to the hydrogen molecular ion (H2+) + hydrogen molecule (H2) system

1987 ◽  
Vol 91 (2) ◽  
pp. 459-466 ◽  
Author(s):  
J. R. Stine ◽  
J. T. Muckerman
Keyword(s):  
Hydrogen Molecule ◽  
Critical Evaluation ◽  
Classical Trajectory ◽  
Surface Hopping ◽  
Hydrogen Molecular Ion ◽  
Molecular Ion

The Dipole Polarizability of the Hydrogen Molecular Ion: A Variational Two-Center Calculation

1974 ◽  
Vol 52 (20) ◽  
pp. 3463-3467 ◽  
Author(s):  
R. P. McEachran ◽  
Sharon Smith ◽  
M. Cohen
Keyword(s):  
Electric Dipole ◽  
Hydrogen Molecule ◽  
Moment Function ◽  
Polarizability Tensor ◽  
Dipole Polarizability ◽  
Hydrogen Molecular Ion ◽  
Molecular Ion ◽  
First Order ◽  
Wide Range ◽  
Good Agreement

The electric dipole polarizability tensor of the hydrogen molecule-ion has been calculated variationally over a wide range of internuclear separations, using the accurate two center James (ref. 3) orbital as the unperturbed wavefunction. Our most accurate values, obtained with first order functions containing between three and five variational parameters, are in good agreement with some recent moment function values calculated by Bates (ref. 7).

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