REAL

Extracting Chemical Information from Plane Wave Calculations by a 3D "Fuzzy Atoms" Analysis

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

[img] Text
BSSM.pdf
Restricted to Registered users only until 1 January 2023.

Download (126kB)

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: 08 Oct 2015 12:52
URI: http://real.mtak.hu/id/eprint/4349

Actions (login required)

Edit Item Edit Item