English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  ELF and Its Relatives-A Detailed Study About the Robustness of the Atomic Shell Structure in Real Space

Finzel, K. (2014). ELF and Its Relatives-A Detailed Study About the Robustness of the Atomic Shell Structure in Real Space. International Journal of Quantum Chemistry, 114(22), 1546-1558. doi:10.1002/qua.24724.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0024-9815-3 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002E-9530-B
Genre: Journal Article

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Finzel, Kati1, Author              
Affiliations:
1Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              

Content

show
hide
Free keywords: -
 Abstract: A set of atomic shell indicators is presented based on the idea to express the positive kinetic energy density with a density-based ansatz multiplied by a modifying function. It is shown that all modifying functions reveal the atomic shell structure and all but one may serve as chemical bonding descriptors. This study reveals that the real space description of the atomic shell structure is very robust with respect to the proposed ansatz since all derived indicators exhibit the atomic shell structure very close to the ideal one or do not reveal a shell structure at all. (C) 2014 Wiley Periodicals, Inc.

Details

show
hide
Language(s): eng - English
 Dates: 2014-06-182014-08-01
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: ISI: 000344332000006
DOI: 10.1002/qua.24724
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: International Journal of Quantum Chemistry
  Other : Int. J. Quantum Chem.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: New York : Wiley.
Pages: - Volume / Issue: 114 (22) Sequence Number: - Start / End Page: 1546 - 1558 Identifier: ISSN: 0020-7608
CoNE: /journals/resource/954925407745