Martin B, Clark T (2006)
Publication Status: Published
Publication Type: Journal article
Publication year: 2006
Publisher: Wiley-Blackwell
Book Volume: 106
Pages Range: 1208-1216
Journal Issue: 5
DOI: 10.1002/qua.20856
We introduce an additional term to treat dispersion in NDDO-based semiempirical molecular orbital techniques. The dispersion energy is calculated using additive "atomic orbital" polarizability tensors determined with our modified version of Rivail's variational technique. Frequency-dependent polarizabilities can be obtained using Pade approximants, which proved more reliable than the Unsold approximation or a Taylor-series approach. Dispersion energies are best calculated using the Slater-Kirkwood modification of the London formula, although they can also be obtained using the Casimir-Polder approach with frequency-dependent polarizabitities. A test parameterization using MNDO as the semiempirical technique indicated that weak interactions can be reproduced satisfactorily.
APA:
Martin, B., & Clark, T. (2006). Dispersion treatment for NDDO-based semiempirical MO techniques. International Journal of Quantum Chemistry, 106(5), 1208-1216. https://dx.doi.org/10.1002/qua.20856
MLA:
Martin, Bodo, and Timothy Clark. "Dispersion treatment for NDDO-based semiempirical MO techniques." International Journal of Quantum Chemistry 106.5 (2006): 1208-1216.
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