Some useful odds and ends from the n-electron valence state perturbation theory

J Phys Chem A. 2014 Aug 21;118(33):6435-9. doi: 10.1021/jp5019263. Epub 2014 May 7.

Abstract

The n-electron valence state perturbation theory makes use of zero-order wave functions whose energies are endowed with a direct physical interest, describing various processes occurring in the active space (removal/addition of one or two electrons, electronic excitations). It is shown that the zero-order energies related to the process of removal of an electron from the active space provide a reasonable and cheap approximation to the vertical ionization potentials. The zero-order energies referring to the process of an electronic excitation within the active space can also provide a first approximation to electronic transition energies, provided that a careful choice of the active molecular orbitals is performed. Test calculations have been carried out on the molecules N2 and H2CO.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Electrons*
  • Formaldehyde / chemistry
  • Nitrogen / chemistry
  • Quantum Theory*

Substances

  • Formaldehyde
  • Nitrogen