Author： Murrell J.N. Teixeira-Dias J.J.C.
Publisher： Taylor & Francis Ltd
ISSN： 1362-3028
Source： Molecular Physics, Vol.22, Iss.3, 1971-01, pp. : 535-541
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Abstract
Variational calculations have been carried out on the 3 Σ u + state of H 2 in the region of the van der Waals minimum using a basis of states that introduce dispersion, induction and charge-transfer energies. The basis is constructed from orbitals with optimum exponents and leads to a total energy which is close to the best obtained from James-Coolidge type calculations. From this a meaningful subdivision of the total energy into dispersion, induction, second-order exchange and charge-transfer energies can be made, and the additivity of these energies examined. The sum of the dispersion and induction energies (calculated without exchange) and the charge-transfer energy, is close to the total stabilization energy deduced from the full variational calculation.
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