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Theoretical and Experimental Chemistry

, Volume 26, Issue 4, pp 455–459 | Cite as

Nonempirical calculations of dipole moments of molecules in semifloating gaussian basis sets

  • A. L. Vul'fov
  • M. M. Mestechkin
Article
  • 144 Downloads

Abstract

For the example of the calculation of the dipole moments of the HF, HCl, H2O, NH3, CO, H2CO, CH3F molecules in two-exponent and three-exponent Gaussian basis sets, we have studied the effect of including floating functions in the basis, directly giving the effect of polarization of the electron shell of the atom in the molecule. We have established a weak dependence of the calculated dipole moment on the dimensionality of the basis, the number of floating functions, and also the orbital exponents of the hydrogen atoms. The correction introduced by the floating functions in molecules with polar bonds is considerably greater than the correlation correction. The proposed approach allows us to decrease the dimensionality of the orbital basis by a factor of 1.5–2 without making the agreement with experiment worse.

Keywords

Hydrogen Hydrogen Atom Dipole Moment Weak Dependence Electron Shell 
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

© Plenum Publishing Corporation 1991

Authors and Affiliations

  • A. L. Vul'fov
    • 1
  • M. M. Mestechkin
    • 1
  1. 1.Institute of Physical Organic Chemistry and Carbon ChemistryAcademy of Sciences of the Ukrainian SSRDonetsk

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