Premium
Reaction field spectral shifts with semiempirical molecular orbital theory
Author(s) -
Tawa Gregory J.,
Martin Richard L.,
Pratt Lawrence R.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)64:2<143::aid-qua1>3.0.co;2-w
Subject(s) - dipole , chemistry , van der waals force , polarization (electrochemistry) , absorption (acoustics) , atomic physics , molecular orbital , molecule , density functional theory , absorption spectroscopy , molecular electronic transition , field (mathematics) , molecular physics , computational chemistry , physics , quantum mechanics , optics , mathematics , pure mathematics , organic chemistry
A macroscopic solution polarization free‐energy functional iscombined with semiempirical molecular orbital theory to study shifts ofelectronic absorption energies for several molecules in solution. Thepresent method requires calculation of the induced electrostatic potentialon the van der Waals surface and this calculation is implemented in a newway. The combined method is tested by calculating absorption energy shiftsfor several molecules of standard interest. We find the physicallyreasonable result that there is a correlation between the absorption energyshift and the magnitude of the dipole moments of the initial and finalstates involved in the absorption transition. © 1997 John Wiley& Sons, Inc. Int J Quant Chem 64 : 143–155, 1997