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Quantum information theory of molecular states / Roman F. Nalewajski.
- Format:
- Book
- Author/Creator:
- Nalewajski, R. F. (Roman F.), author.
- Series:
- Classical and quantum mechanics series.
- Classical and quantum mechanics
- Language:
- English
- Subjects (All):
- Molecular structure.
- Quantum theory.
- Excited state chemistry.
- Information theory in chemistry.
- Physical Description:
- 1 online resource (400 pages) : illustrations.
- Place of Publication:
- Hauppauge, New York : Nova Science Publishers, Incorporated, [2016]
- Language Note:
- English
- Summary:
- The Quantum Information Theory (IT) perspective on entropic origins of the molecular electronic structure and chemical reactivity is examined in this book. The classical IT of Fisher and Shannon has already provided sensitive probes of the chemical bond patterns in molecules, generating tools for the bond spatial localization, formulating entropic measures of its overall multiplicity, and providing indices of the bond covalent/ionic composition. However, the amount of information carried by the particle distribution alone is not sufficient for a complete IT description of complex wavefunctions in molecular quantum mechanics, e.g., degenerate electronic states. The latter exhibit finite spatial phases and generate nonvanishing electronic currents. This monograph emphasizes the entropic chemical concepts due to the phase part of electronic states.
- Contents:
- Rudiments of classical information theory
- Probability and current components of molecular states
- Electron density tools
- Nonclassical information concepts and equilibrium states
- Information continuity and thermodynamic description
- Momentum space development
- Quantum communications in molecules
- Miscellanea on molecular communication systems
- Basis set considerations
- Quantum information description of reactive systems
- Degenerate and excited states
- Extensions and generalizations.
- Notes:
- Bibliographic Level Mode of Issuance: Monograph
- Includes bibliographical references and index.
- Description based on print version record.
- ISBN:
- 1-63485-237-0
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