Adiabatic Polarization Potentials for the Water and Nitrogen Molecules. A Comparison of Large and Small Basis Sets

  • C. H. DouglassJr.
  • David A. Weil
  • Patricia A. Charlier
  • Robert A. Eades
  • Donald G. Truhlar
  • David A. Dixon

Abstract

Electrostatic potentials play an important role in a wide range of chemical applications ranging from biochemistry, where they are used in modeling large-molecule interactions and reactivity, to molecular physics, where model potentials are employed in quantum mechanical studies of electron scattering. In both of these applications, the electrostatic potential is only an approximation to the true interaction potential. A better approximation to the interaction potential is obtained by allowing for charge polarization of the target molecule by the reactive partner or scattering particle. In this chapter we focus on this charge-polarization aspect, and, in particular, we study how adiabatic charge polarization affects the interaction potentials for electron-molecule scattering. The general topic of electron-molecule interaction potentials is discussed in detail in the previous chapter in this book.

Keywords

Quadrupole Moment Polarization Potential Correlation Correction Test Charge Electronic Structure Theory 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media New York 1981

Authors and Affiliations

  • C. H. DouglassJr.
    • 1
  • David A. Weil
    • 1
  • Patricia A. Charlier
    • 1
  • Robert A. Eades
    • 2
  • Donald G. Truhlar
    • 2
  • David A. Dixon
    • 2
  1. 1.Chemistry DepartmentDrake UniversityDes MoinesUSA
  2. 2.Department of ChemistryUniversity of MinnesotaMinneapolisUSA

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