Selected Papers of Robert S. Mulliken

Robert S. Mulliken

Selected Papers of Robert S. Mulliken
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Robert S. Mulliken

1,144 pages | © 1975
Cloth $97.50 ISBN: 9780226548470 Published August 1975
This book brings together in one volume the most important papers of Robert S. Mulliken, who was awarded the 1966 Nobel Prize in chemistry for his seminal work on chemical bonds and the electronic structures of molecules. The papers collected here range from suggestive to closely detailed analyses of various topics in the theory of spectra and electronic structure of diatomic and polyatomic molecules. Professor Mulliken has written introductory commentaries on each of the volume's seven parts.

Included in the volume are essays of general as well as scientific interest; they are grouped under thematic headings. Part I contains those papers which are of historical significance. An autobiographical piece by Dr. Mulliken offers a glimpse of the many famous people whom he has known. Also reprinted is the text of his Nobel Prize acceptance speech. At the end is a list of his students and other co-workers, and a complete bibliography of his papers.

Part II includes Mulliken's work on band spectra and chemistry as well as his research on the assignment of quantum numbers for electrons in molecules. Part III surveys the author's early work on the bonding power of electrons and the method of molecular orbitals. Included is a discussion of the structure and spectra of a number of important types of molecules. The papers in part IV focus on the intensities of electronic transitions in molecular spectra. This incorporates Mulliken's work on charge transfer and the halogen molecule spectra.

The problems addressed in part V center on the spectra and structure of polyatomic molecules. Reprinted here is a report which Mulliken prepared on notation for polyatomic molecules. Part VI is devoted to the problem of hyperconjugation. These papers develop and apply the concept of hyperconjugation and explore its relation to the concept of conjugation. The last part offers some of the most important papers from the author's postwar publications. The central focus is on molecular orbital theory, the area in which Mulliken's Nobel-winning discoveries were made.
Contents
Foreword by D. A. Ramsey
Foreword by J. Hinze
Preface

Part I. General and Historical
1. Introduction
2. Electrons—what they are and what they do
3. Science and the Scientific Attitude
4. Molecular Scientists and Molecular Science: Some Reminiscences
5. Spectroscopy, Molecular Orbitals, and Chemical Bonding [Nobel Lecture]

Part II. Interpretation of Band Spectra
1. Introduction
2. Band Spectra and Chemistry
3. The Assignment of Quantum Numbers for Electrons in Molecules
4. Interpretation of Band Spectra, Part Ia. Theory of Energy States of Molecule Regarded as Rotating Anharmonic Oscillator
5. Interpretation of Band Spectra, Part IIa. Theory of Molecular Energy States for the Case of Fixed Nuclei
6. Interpretation of Band Spectra, Part IIb. Theory of Molecular Energy Levels; Effects of Molecular Rotation
7. Interpretation of Band Spectra, Part IIc. Empirical Band Types
8. Interpretation of Band Spectra, Part III. Electron Quantum Numbers and States of Molecules and Their Atoms
9. Interpretation of Band Spectra: Additions and Corrections to Parts I, IIa, and IIb
10. A-type Doubling and Electron Configurations in Diatomic Molecules (with A. Christy)
11. The Halogen Molecules and Their Spectra. J-J-Like Coupling. Molecular Ionization Potentials
12. The Low Electronic States of Simple Heteropolar Diatomic Molecules. I. General Survey
13. Electronic States of Diatomic Carbon and the Carbon-Carbon Bond
14. Some Neglected Cases of Predissociation in Diatomic Molecules

Part III. Electronic Structures of Polyatomic Molecules and Valence
1. Introduction
2. Bonding Power of Electrons and Theory of Valence
3. Electronic Structures of Polyatomic Molecules and Valence. I
4. Electronic Structures of Polyatomic Molecules and Valence.
II. General Considerations
5. Electronic Structures of Polyatomic Molecules and Valence.
III. Quantum Theory of the Double Bond
6. Electronic Structures of Polyatomic Molecules and Valence
IV. Electronic States, Quantum Theory of the Double Bond
7. Electronic Structures of Polyatomic Molecules and Valence.
V. Molecules RXn
8. Electronic Structures of Polyatomic Molecules and Valence.
VI. On the Method of Molecular Orbitals
9. Structure, Ionization and Ultraviolet Spectra of Methyl Iodide and Other Molecules
10. Electronic Structures of Polyatomic Molecules and Valence.
VII. Ammonia and Water Type Molecules and Valence.
11. Electronic Structures of Polyatomic Molecules and Valence.
VIII. Ionization Potentials
12. Electronic Structures of Polyatomic Molecules and Valence.
IX. Methane, Ethane, Ethylene, Acetylene
13. Electronic Structures of Polyatomic Molecules and Valence.
X. Aldehydes, Ketones and Related Molecules
14. Electronic Structures of Polyatomic Molecules and Valence.
XI. Electroaffinity, Molecular Orbitals and Dipole Moments
15. Electronic Structures of Polyatomic Molecules and Valence.
XII. Electroaffinity and Molecular Orbitals, Polyatomic Applications
16. Electronic Structures of Polyatomic Molecules and Valence.
XIV. Linear Triatomic Molecules, Especially Carbon Dioxide
17. A New Electroaffinity Scale; Together with Data on Valence States and on Valence Ionization Potentials and Electron Affinities

Part IV. Intensities of Electronic Transitions in Molecular Spectra
1. Introduction
2. Intensities of Electronic Transitions in Molecular Spectra.
I. Introduction
3. Intensities of Electronic Transitions in Molecular Spectra.
II. Charge-Transfer Spectra
4. Intensities of Electronic Transitions in Molecular Spectra.
III. Organic Molecules with Double Bonds. Conjugated Dienes
5. Intensities of Electronic Transitions in Molecular Spectra.
IV. Cyclic Dienes and Hyperconjugation
6. Intensities of Electronic Transitions in Molecular Spectra.
V. Benzene
7. Intensities of Electronic Transitions in Molecular Spectra.
VI. Molecular Refractivities of Organic Compounds
8. Intensities of Electronic Transitions in Molecular Spectra.
VII. Conjugated Polyenes and Carotenoids
9. Intensities of Electronic Transitions in Molecular Spectra.
VIIIa. Odd-Numbered Conjugated Polyene Chain Molecules and Organic Dyes
10. Intensities of Electronic Transitions in Molecular Spectra.
IX. Calculations on the Long Wave-Length Halogen Spectra
11. Intensities of Electronic Transitions in Molecular Spectra.
X. Calculations on Mixed-Halogens, Hydrogen Halide, Alkyl Halide, and Hydroxyl Spectra

Part V. Spectra and Structure of Polyatomic Molecules
1. Introduction
2. Report on Notation for the Spectra of Polyatomic Molecules
3. Species Classification and Rotational Energy Level Patterns of Non-Linear Triatomic Molecules
4. Correlation of Energy Levels of Linear and Bent Triatomic Molecules, and the Ultraviolet CS2 Absorption Spectrum
5. Electronic Structures and Spectra of Triatomic Oxide Molecules
6. Structure and Ultraviolet Spectra of Ethylene, Butadiene, and their Alkyl Derivatives

Part VI. Hyperconjugation
1. Introduction
2. Hyperconjugation (with C. A. Rieke and W. G. Brown)
3. Improved Computations on Conjugation and Hyperconjugation (with C. A. Rieke)
4. Hyperconjugation and Spectrum of the Benzenium Ion, Prototype of Aromatic Carbonium Ions (with N. Muller and L. W. Pickett)
5. Strong or Isovalent Hyperconjugation in Some Alkyl Radicals and their Positive Ions (with N. Muller)
6. Conjugation and Hyperconjugation: A Survey with Emphasis on Isovalent Hyperconjugation
7. Bond Length and Bond Energies in Conjugation with Hyperconjugation

Part VII. Molecular Orbitals
1. Introduction
2. Report on Molecular Orbital Theory, Parts I-IV
(English Translation; original in French)
3. LCAO Self-Consistent Field Calculation of the [pi]-Electron Energy Levels of cis- and trans-1,3-Butadiene (with R. G. Parr)
4. LCAO Modecular Orbital Computation of Resonance Energies of Benzene and Butadiene, with General Analysis of Theoretical versus Thermochemical Resonance Energies (with R. G. Parr)
5. Overlap Integrals and Chemical Binding
6. Overlap and Bonding Power of 2s, 2p-Hybrid Orbitals
7. Magic Formula, Structure of Bond Energies, and Isovalent Hybridization
8. Electronic Population Analysis on LCAO-MO Molecular Wave Functions. I
9. Electronic Population Analysis on LCAO-MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies
10. Electronic Population Analysis on LCAO-MO Molecular Wave Functions. III. Effects of Hybridization on Overlap and Gross AO Populations
11. Electronic Population Analysis on LCAO-MO Molecular Wave Functions. IV. Bonding and Antibonding in LCAO and Valence-Bond Theories
12. Improved Molecular Orbitals (Computations on H2) (with P. Phillipson)
13. Note on Hurley's "Improved Molecular Orbitals and the Valence Bond Theory" (with P. Phillipson)
14. Criteria for Construction of Good Self-Consistent-Field Molecular Orbital Wave Functions, and the Significance of LCAO-MO Population Analysis
15. [pi]-Delocalization in Butadiene and Cyanogen
16. Rare-Gas and Hydrogen Molecule Electronic States, Noncrossing Rule, and Recombination of Electrons with Rare-Gas and Hydrogen Ions
17. The Rydberg States of Molecules. Parts I-V

Appendix: List of Participating Colleagues, Visiting Professors, Postdoctoral Fellows, and Graduate Students
Bibliography

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