Bakó, Imre and Stirling, András and Mayer, István (2013) Extracting Chemical Information from Plane Wave Calculations by a 3D "Fuzzy Atoms" Analysis. Chemical Physics Letters. ISSN 0009-2614
|
Text
BSSM.pdf Download (126kB) | Preview |
Abstract
Bond order and valence indices have been calculated by the method of the three-dimensional "fuzzy atoms" analysis, using the numerical molecular orbitals obtained from plane wave DFT calculations, i.e., without introducing any external atom-centered functions. Weight functions of both Hirshfeld and Becke types have been applied. The results are rather close to the similar "fuzzy atoms" ones obtained by using atom-centered basis sets and agree well with the chemical expectations, stressing the power of the genuine chemical concepts.
| Item Type: | Article |
|---|---|
| Subjects: | Q Science / természettudomány > QD Chemistry / kémia > QD02 Physical chemistry / fizikai kémia |
| Depositing User: | Dr. Imre Bakó |
| Date Deposited: | 04 Mar 2013 16:31 |
| Last Modified: | 01 Jan 2023 00:15 |
| URI: | http://real.mtak.hu/id/eprint/4349 |
Actions (login required)
 |
Edit Item |
