|
|||||
|
|
On the nonexistence of strictly diabatic molecular electronic bases |
|
| Authors: | Brian K Kendrick C Alden Mead Donald G Truhlar |
| Institution: | a Theoretical Division (T-12, MS-B268), Los Alamos National Laboratory, Los Alamos, NM 87545, USA b g2 Bartram Road, Savannah, GA 31411-1622, USA c Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455, USA |
| Abstract: | In a recent publication (M. Baer, A. Alijah, Chem. Phys. Lett. 319 (2000) 489), it is proposed that, contrary to a number of statements in the literature, it may indeed be possible to construct strictly diabatic electronic basis sets in molecular systems. We show that the result of Baer and Alijah is invalid. |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ | |