NDLI: Use of Harriman’s construction in determining molecular equilibrium states

Content Provider	Springer Nature Link
Author	Nalewajski, Roman F.
Copyright Year	2012
Abstract	Information-theoretic description of the electron probabilities and currents in molecules is extended to cover the complex amplitudes (wave functions) of quantum mechanics. The classical information measures of Fisher and Shannon, due to the probability/density distributions themselves, are supplemented by the nonclassical terms generated by the wave-function phase or the associated probability current. The previous one-electron development in such an entropic perspective on the molecular electronic structure is extended to cover N-electron states by adopting the Harriman-type framework of equidensity orbitals. This analysis emphasizes the phase part of electronic states, which generates the probability-current density and the associated non-classical entropy contributions, which allow one to distinguish the information content of states generating the same electron density and differing in their current composition. A complementary character of the Fisher and Shannon information measures is explored in the associated vertical (density-constrained) information principles, for determining the equilibrium state corresponding to the fixed ground-state electron density. It is argued that the lowest “thermodynamic” state generally differs from the true ground state of the system, by exhibiting the space-dependent phase and hence also the non-vanishing probability current, linked to the system electron distribution.
Starting Page	369
Ending Page	381
Page Count	13
File Format	PDF
ISSN	02599791
Journal	Journal of Mathematical Chemistry
Volume Number	51
Issue Number	1
e-ISSN	15728897
Language	English
Publisher	Springer Netherlands
Publisher Date	2012-09-28
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Density-constrained principles Electronic structure theory Entropic principles for molecules Harriman–Zumbach–Maschke construction Nonclassical information measures Information equilibrium states Physical Chemistry Theoretical and Computational Chemistry Math. Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Applied Mathematics Chemistry

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Use of Harriman’s construction in determining molecular equilibrium states

On entropy-continuity descriptors of molecular equilibrium states

Complex entropy and resultant information measures

Entropic descriptors of quantum communications in molecules

Entropic representation in the theory of molecular electronic structure

On phase-equilibria in molecules

A mixed-entropic uncertainty relation

Position and momentum information-theoretic measures of a D-dimensional particle-in-a-box

Entropic bond-descriptors of molecular information systems in local resolution

Use of Harriman’s construction in determining molecular equilibrium states

Similar Documents

Use of Harriman’s construction in determining molecular equilibrium states

On entropy-continuity descriptors of molecular equilibrium states

Complex entropy and resultant information measures

Entropic descriptors of quantum communications in molecules

Entropic representation in the theory of molecular electronic structure

On phase-equilibria in molecules

A mixed-entropic uncertainty relation

Position and momentum information-theoretic measures of a D-dimensional particle-in-a-box

Entropic bond-descriptors of molecular information systems in local resolution

Use of Harriman’s construction in determining molecular equilibrium states