Bonding charge density from atomic perturbations
Journal Article
·
· Journal of Computational Chemistry
- Department of Materials Science and Engineering The Pennsylvania State University University Park Pennsylvania 16802‐5006
Charge transfer among individual atoms is the key concept in modern electronic theory of chemical bonding. In this work, we present a first‐principles approach to calculating the charge transfer. Based on the effects of perturbations of an individual atom or a group of atoms on the electron charge density, we determine unambiguously the amount of electron charge associated with a particular atom or a group of atoms. We computed the topological electron loss versus gain using ethylene, graphene, MgO, and SrTiO 3 as examples. Our results verify the nature of chemical bonds in these materials at the atomic level. © 2015 Wiley Periodicals, Inc.
- Sponsoring Organization:
- USDOE
- Grant/Contract Number:
- DE‐FC26‐98FT40343
- OSTI ID:
- 1401129
- Journal Information:
- Journal of Computational Chemistry, Journal Name: Journal of Computational Chemistry Vol. 36 Journal Issue: 13; ISSN 0192-8651
- Publisher:
- Wiley Blackwell (John Wiley & Sons)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
Cited by: 18 works
Citation information provided by
Web of Science
Web of Science
Similar Records
An analytical bond-order potential for carbon
Charge distribution and hydrogen bonding of a collagen α 2 ‐chain in vacuum, hydrated, neutral, and charged structural models
Rhorix: An interface between quantum chemical topology and the 3D graphics program blender
Journal Article
·
Wed May 27 00:00:00 EDT 2015
· Journal of Computational Chemistry
·
OSTI ID:1401129
Charge distribution and hydrogen bonding of a collagen α 2 ‐chain in vacuum, hydrated, neutral, and charged structural models
Journal Article
·
Thu May 05 00:00:00 EDT 2016
· International Journal of Quantum Chemistry
·
OSTI ID:1401129
+3 more
Rhorix: An interface between quantum chemical topology and the 3D graphics program blender
Journal Article
·
Thu Aug 31 00:00:00 EDT 2017
· Journal of Computational Chemistry
·
OSTI ID:1401129
+1 more