Radial dependence of exterior electron distributions of molecular orbitals |
| |
Authors: | Koichi Ohno |
| |
Institution: | (1) Department of Chemistry, College of Arts and Sciences, The University of Tokyo, Komaba, Meguro-ku, 153 Tokyo, Japan |
| |
Abstract: | A molecular surface is introduced to divide interior electron densities from exterior electron densities (EED). The radial distribution of EED (RADEED) is defined for each molecular orbital as a function of the distance from the molecular surface. Logarithmic plots of RADEED for NH3 using various basis sets in ab initio MO calculations revealed some important features: (i) the Hartree-Fock limit for the orbital function tail may be suggested and thus qualities of basis sets can be discussed, and (ii) the slope of the curve shows the decay rate of the orbital which can be compared with the curve derived from the theoretical behavior of the long-range asymptotic form involving either the lowest ionization potential or the orbital energy of the highest occupied orbital.Dedicated to Professor J. Koutecký on the occasion of his 65th birthday |
| |
Keywords: | Wavefunction tail Ab initio wavefunction Basis set NH3 |
本文献已被 SpringerLink 等数据库收录! |
|