Binding entropy and its application to solids

Vladimir G. Tsirelson, A. Nagy

Research output: Article

14 Citations (Scopus)

Abstract

The concept of binding entropy is introduced and information theoretical approach is combined with orbitalfree density functional theory. It is shown that binding entropy expresses the deviation of the molecular electron density from the promolecular density and the deviation of the molecular kinetic energy density from the promolecular kinetic energy density. The change of the kinetic energy density during the chemical bond formation explicitly appears in the binding entropy expression. The binding entropy and binding entropy density are analyzed using experimental electron density for solid germanium, gallium arsenide and dinitrogen tetroxide. It is demonstrated that the binding entropy joined with deformation electron density and "deformation" kinetic energy density, carries information about both the bonding and binding details and provides a deeper insight into the nature of chemical bond. Atomic and global binding entropies also appeared to be useful descriptors giving a compact description of chemical binding.

Original languageEnglish
Pages (from-to)9022-9029
Number of pages8
JournalJournal of Physical Chemistry A
Volume113
Issue number31
DOIs
Publication statusPublished - aug. 6 2009

Fingerprint

Entropy
entropy
Kinetic energy
Carrier concentration
flux density
kinetic energy
Chemical bonds
chemical bonds
Germanium
deviation
Density functional theory
gallium
germanium
density functional theory

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Binding entropy and its application to solids. / Tsirelson, Vladimir G.; Nagy, A.

In: Journal of Physical Chemistry A, Vol. 113, No. 31, 06.08.2009, p. 9022-9029.

Research output: Article

Tsirelson, Vladimir G. ; Nagy, A. / Binding entropy and its application to solids. In: Journal of Physical Chemistry A. 2009 ; Vol. 113, No. 31. pp. 9022-9029.
@article{df7fc232ada44d3a87a1fd4f004383fb,
title = "Binding entropy and its application to solids",
abstract = "The concept of binding entropy is introduced and information theoretical approach is combined with orbitalfree density functional theory. It is shown that binding entropy expresses the deviation of the molecular electron density from the promolecular density and the deviation of the molecular kinetic energy density from the promolecular kinetic energy density. The change of the kinetic energy density during the chemical bond formation explicitly appears in the binding entropy expression. The binding entropy and binding entropy density are analyzed using experimental electron density for solid germanium, gallium arsenide and dinitrogen tetroxide. It is demonstrated that the binding entropy joined with deformation electron density and {"}deformation{"} kinetic energy density, carries information about both the bonding and binding details and provides a deeper insight into the nature of chemical bond. Atomic and global binding entropies also appeared to be useful descriptors giving a compact description of chemical binding.",
author = "Tsirelson, {Vladimir G.} and A. Nagy",
year = "2009",
month = "8",
day = "6",
doi = "10.1021/jp904836j",
language = "English",
volume = "113",
pages = "9022--9029",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "31",

}

TY - JOUR

T1 - Binding entropy and its application to solids

AU - Tsirelson, Vladimir G.

AU - Nagy, A.

PY - 2009/8/6

Y1 - 2009/8/6

N2 - The concept of binding entropy is introduced and information theoretical approach is combined with orbitalfree density functional theory. It is shown that binding entropy expresses the deviation of the molecular electron density from the promolecular density and the deviation of the molecular kinetic energy density from the promolecular kinetic energy density. The change of the kinetic energy density during the chemical bond formation explicitly appears in the binding entropy expression. The binding entropy and binding entropy density are analyzed using experimental electron density for solid germanium, gallium arsenide and dinitrogen tetroxide. It is demonstrated that the binding entropy joined with deformation electron density and "deformation" kinetic energy density, carries information about both the bonding and binding details and provides a deeper insight into the nature of chemical bond. Atomic and global binding entropies also appeared to be useful descriptors giving a compact description of chemical binding.

AB - The concept of binding entropy is introduced and information theoretical approach is combined with orbitalfree density functional theory. It is shown that binding entropy expresses the deviation of the molecular electron density from the promolecular density and the deviation of the molecular kinetic energy density from the promolecular kinetic energy density. The change of the kinetic energy density during the chemical bond formation explicitly appears in the binding entropy expression. The binding entropy and binding entropy density are analyzed using experimental electron density for solid germanium, gallium arsenide and dinitrogen tetroxide. It is demonstrated that the binding entropy joined with deformation electron density and "deformation" kinetic energy density, carries information about both the bonding and binding details and provides a deeper insight into the nature of chemical bond. Atomic and global binding entropies also appeared to be useful descriptors giving a compact description of chemical binding.

UR - http://www.scopus.com/inward/record.url?scp=68149144364&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=68149144364&partnerID=8YFLogxK

U2 - 10.1021/jp904836j

DO - 10.1021/jp904836j

M3 - Article

C2 - 19591444

AN - SCOPUS:68149144364

VL - 113

SP - 9022

EP - 9029

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 31

ER -