Information origins of the chemical bond / Roman F. Nalewajski.

Format:

Book

Author/Creator:

Nalewajski, R. F. (Roman F.)

Series:

Chemistry research and applications series.

Chemistry research and applications series

Language:

English

Subjects (All):

Chemical bonds.

Chemistry.

Physical Description:

1 online resource (198 p.)

Edition:

1st ed.

Place of Publication:

New York : Nova Science Publishers, c2010.

Language Note:

English

Summary:

The information theory is one of the youngest branches of the applied probability theory. An understanding of the distribution of information in molecules and its displacements accompanying chemical reactions is explored in this book.

Contents:

Intro

INFORMATION ORIGINS OF THE CHEMICAL BOND

CONTENTS

ACRONYMS

PREFACE

Chapter 1 INTRODUCTION TO INFORMATION THEORY

1.1. ENTROPY AND INFORMATION

1.2. RELATIVE MEASURES OF INFORMATION CONTENT

1.3. DEPENDENT PROBABILITY DISTRIBUTIONS

1.4. COMMUNICATION SYSTEMS AND THEIR ENTROPY/INFORMATION DESCRIPTORS

1.5. SEVERAL PROBABILITY SCHEMES

1.6. VARIATIONAL PRINCIPLES

Chapter 2 SCHRÖDINGER EQUATIONS FROM FISHER INFORMATION

2.1. FISHER INFORMATION FOR COMPLEX PROBABILITY AMPLITUDES

2.2. CONTINUITY EQUATIONS

2.3. STATIONARY SCHRÖDINGER EQUATION AS INFORMATION PRINCIPLE

2.4. TIME-DEPENDENT SCHRÖDINGER EQUATION FROM FISHER INFORMATION

2.5. INFORMATION PRINCIPLE GENERATING KOHN-SHAM EQUATIONS

2.6. INFORMATION PRINCIPLE FOR ADIABATIC SEPARATION OF ELECTRONS AND NUCLEI

2.7. SUPERPOSITION PRINCIPLES

Chapter 3 ELECTRON DISTRIBUTIONS AS CARRIERS OF INFORMATION IN MOLECULES

3.1. ALTERNATIVE LOCAL INFORMATION PROBES OF CHEMICAL BONDS

3.2. COMPARISON BETWEEN DENSITY-DIFFERENCE AND INFORMATION-DISTANCE DIAGRAMS

3.3. ENTROPY DISPLACEMENT DESCRIPTORS

3.4. ILLUSTRATIVE APPLICATION TO PROPELLANES

Chapter 4 BONDED ATOMS FROM INFORMATION THEORY

4.1. CHEMICAL CONCEPTS

4.2. STOCKHOLDER ATOMS-IN-MOLECULES

4.3. INFORMATION-THEORETIC JUSTIFICATION

4.4. REPRESENTATIVE INFORMATION DENSITIES

Chapter 5 IMPORTANCE OF NON-ADDITIVE INFORMATION MEASURES

5.1. ALTERNATIVE RESOLUTIONS AND THEIR ADDITIVE AND NON-ADDITIVE COMPONENTS

5.2. ELECTRON LOCALIZATION FUNCTION

5.3. CONTRA-GRADIENCE CRITERION OF BOND LOCALIZATION

5.4. ILLUSTRATIVE APPLICATIONS

5.5. CONCLUDING REMARKS

Chapter 6 ORBITAL COMMUNICATION THEORY OF THE CHEMICAL BOND

6.1. INTRODUCTION

6.2. MOLECULAR INFORMATION SYSTEM IN ATOMIC ORBITAL RESOLUTION.

6.3. COVALENT AND IONIC DESCRIPTORS OF CHEMICAL BONDS

6.4. TWO-ORBITAL MODEL OF CHEMICAL BOND

6.5. BOND-WEIGHTED CHANNELS AND WIBERG INDEX

6.6. ADDITIVE AND NON-ADDITIVE INFORMATION CHANNELS

6.7. MANY-ORBITAL PHENOMENA IN OCT

CONCLUSION

Appendix A INFORMATION CONTINUITY REVISITED

A.1. PROBABILITY, CURRENT AND INFORMATION DENSITIES

A.2. TIME-DEPENDENT PHEMOMENA AND STATIONARY ACTION PRINCIPLE

A.3. PROBABILITY CONTINUITY

A.4. STATIONARY-STATE RELATIONS

A.5. INFORMATION BALANCE

Appendix B CONDITIONAL PROBABILITIES FROM THE BOND-PROJECTED SUPERPOSITION PRINCIPLE

Appendix C MANY-STATE SUPERPOSITION PERSPECTIVE

Appendix D COUPLING APPROACH TO MANY-ORBITAL BOND INTERACTIONS

ACKNOWLEDGMENTS

BIBLIOGRAPHY

INDEX

Blank Page.

Notes:

Description based upon print version of record.

Includes bibliographical references and index.

Description based on print version record and CIP data provided by publisher.

ISBN:

1-61122-929-4

OCLC:

839302804