Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9591335 | Journal of Molecular Structure: THEOCHEM | 2005 | 15 Pages |
Abstract
The Liu-Parr-Nagy (LPN) analysis was applied to the spin density at a nucleus Ïs(0), for the first row atoms from carbon to fluorine and the diatomic hydrides, CH, NH, and OH. The LPN Ïs(0) values for these radicals, were obtained with ab initio UHF and DFT calculations. In the DFT calculations, several fundamental exchange- and correlation-functionals were used with their combined or non-combined forms. Furthermore, various basis sets were also used. It can be shown that the LPN analysis presents the clear information to understand the differences of the Ïs(0) values among the employed functional forms, and among basis sets.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Kenji Morihashi, Yasuyo Shimodo, Osamu Kikuchi,