On the asymptotic behavior of Hartree-Fock orbitals |
| |
Authors: | Toshimasa Ishida Koichi Ohno |
| |
Institution: | (1) Faculty of Liberal Arts, Shizuoka University, 836 Ohya, 422 Shizuoka, Japan;(2) Department of Chemistry, College of Arts and Sciences, The University of Tokyo, Komaba, Meguro-ku, 153 Tokyo, Japan |
| |
Abstract: | Summary Handy et al. have shown that the asymptotic behavior of Hartree-Fock orbitals is controlled by the energy of highest occupied molecular orbital, except for the atomic case in which onlys-orbitals are occupied. However, their proof is not complete at one point. This point is clarified, and a more unified derivation is given. Further, we discuss the preexponential factorr
of the leading asymptotic termr
exp– r], where =(–2 HOMO)1/2 and HOMO is the orbital energy of HOMO. New results are obtained for linear molecules, and the results of several authors for atoms and non-linear molecules are reproduced. |
| |
Keywords: | Hartree-Fock orbital Wave function Asymptotic behavior Molecular orbital HOMO |
本文献已被 SpringerLink 等数据库收录! |
|