ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
We calculated the second-order perturbed energy and the first-order perturbed wave function of the hydrogen molecular ion by the Green function method based on a united atom with effective nuclear charge, Z. Since the perturbation is given by (Z/r) - (1/rA) - (1/rB), its magnitude depends on the parameter Z. We obtain an analytical expression for the second-order perturbed energy as a function of Z and the internuclear distance R. We discuss a variety of methods to determine the best values for Z and to derive the potential energy curve and the force constant for H2+; these methods vary in the accuracy of their results.
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560080302
