Journal of Molecular Modeling

, Volume 14, Issue 7, pp 631–640

Improved electrostatic properties using combined Mulliken and hybridization-displaced charges for radicals

  • Saumya Tiwari
  • Pradeep K. Shukla
  • Phool C. Mishra
Original Paper

DOI: 10.1007/s00894-008-0308-x

Cite this article as:
Tiwari, S., Shukla, P.K. & Mishra, P.C. J Mol Model (2008) 14: 631. doi:10.1007/s00894-008-0308-x

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

Keywords

Atomic orbital hybridization Dipole moment Hybridization-displaced charges Molecular electrostatic potential Pointcharge distribution 

Copyright information

© Springer-Verlag 2008

Authors and Affiliations

  • Saumya Tiwari
    • 1
  • Pradeep K. Shukla
    • 1
  • Phool C. Mishra
    • 1
  1. 1.Department of PhysicsBanaras Hindu UniversityVaranasiIndia

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