Rauhut G, Clark T (1993)
Publication Status: Published
Publication Type: Journal article
Publication year: 1993
Publisher: American Chemical Society
Book Volume: 115
Pages Range: 9174-9181
Journal Issue: 20
DOI: 10.1021/ja00073a036
A numerical self-consistent reaction field (SCRF) technique for the calculation of solvent effects within the parametrized NDDO-based semiempirical molecular orbital methods has been developed and extended to excited states. The method uses Tomasi's treatment of the reaction field within an arbitrarily (van der Waals) shaped cavity. The dispersion contribution has been included via an oscillating dipole model. The model can treat both bathochromic and hypsochromic shifts for organic dyes successfully. Dispersion is found to be very important for some dyes, but to play almost no role for others.
APA:
Rauhut, G., & Clark, T. (1993). A NUMERICAL SELF-CONSISTENT REACTION FIELD (SCRF) MODEL FOR GROUND AND EXCITED-STATES IN NDDO-BASED METHODS. Journal of the American Chemical Society, 115(20), 9174-9181. https://dx.doi.org/10.1021/ja00073a036
MLA:
Rauhut, Guntram, and Timothy Clark. "A NUMERICAL SELF-CONSISTENT REACTION FIELD (SCRF) MODEL FOR GROUND AND EXCITED-STATES IN NDDO-BASED METHODS." Journal of the American Chemical Society 115.20 (1993): 9174-9181.
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