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- Title
Improved electrostatic properties using combined Mulliken and hybridization-displaced charges for radicals.
- Authors
Saumya Tiwari; Pradeep Shukla; Phool Mishra
- Abstract
Abstract Effects of explicit consideration of charges displaced from atomic sites due to atomic orbital hybridization called hybridization-displaced charges (HDC) on dipole moments and surface molecular electrostatic potentials of certain radicals and their complexes with closed-shell molecules have been studied. HDC were computed for several radicals and their complexes at the B3LYP/6–31G** level of theory. At this level, HDC consist of three point charges associated with hydrogen atoms and seven point charges associated with heavy atoms belonging to the second row of the periodic table. HDC are so calculated that the contribution of each atom to the component of molecular dipole moment arising due to atomic orbital hybridization is preserved. It is found that dipole moments and electrostatic potentials of the systems studied here can be obtained with a significantly improved accuracy using a combination of Mulliken charges and HDC over that obtained by Mulliken charges only. Figure Surface MEP map of H2O-HO· radical complex obtained using Mulliken charges combined with HDC
- Subjects
ELECTROSTATICS; ORBITAL hybridization; HYDROGEN; ATOMS
- Publication
Journal of Molecular Modeling, 2008, Vol 14, Issue 7, p631
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-008-0308-x