Chemical physics of free molecules:
Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
New York u.a.
Plenum Press
1993
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| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XIX, 393 S. graph. Darst. |
| ISBN: | 0306442701 |
Internformat
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| 100 | 1 | |a March, Norman H. |e Verfasser |4 aut | |
| 245 | 1 | 0 | |a Chemical physics of free molecules |c Norman H. March and Joseph F. Mucci |
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| 650 | 4 | |a Forces intermoléculaires | |
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| 650 | 7 | |a Molecuulfysica |2 gtt | |
| 650 | 4 | |a Molécules | |
| 650 | 4 | |a Chemical bonds | |
| 650 | 4 | |a Free molecules | |
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Datensatz im Suchindex
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| adam_text | CHEMICAL PHYSICS OF FREE MOLECULES NORMAN H. MARCH OXFORD UNIVERSITY
OXFORD, ENGLAND AND JOSEPH F. MUCCI VASSAR COLLEGE POUGHKEEPSIE, NEW
YORK PLENUM PRESS * NEW YORK AND LONDON CONTENTS CHAPTER ONE CHEMICAL
CONCEPTS AND EXPERIMENTAL TECHNIQUES 1.1. CHEMICAL BONDS: TYPES AND
STRENGTHS 1 1.2. SINGLE, DOUBLE, AND TRIPLE BOND FORMATION VIA OCTET
RULE 1 1.2.1. HOMONUCLEAR EXAMPLES 2 1.2.2. HETERONUCLEAR EXAMPLES 3
1.3. BOND DISSOCIATION 4 1.4. IONIZATION POTENTIAL AND ELECTRON AFFINITY
5 1.5. THE CONCEPT OF ELECTRONEGATIVITY 9 1.6. DIPOLE MOMENTS AND
ELECTRONEGATIVITY 13 1.7. BOND TYPE AND LENGTH: ASSOCIATED FORCE
CONSTANTS 13 1.8. SOME IMPORTANT EXPERIMENTAL METHODS 15 1.8.1.
BACKGROUND 15 1.8.2. MAINLY THERMODYNAMICS: THE BORN-HABER CYCLE 15
1.8.3. TECHNIQUES FOR PROBING ELECTRONIC STRUCTURE 18 1.8.4. MOLECULAR
SPECTROSCOPY AND MOLECULAR PROPERTIES 22 1.8.5. COHERENT RADIATION:
LASER STUDIES 22 PROBLEMS 34 REFERENCES 35 CHAPTER TWO THE NATURE OF
BONDING IN DIATOMS 2.1. VALENCE BOND AND MOLECULAR ORBITAL METHODS 37
2.2. NATURE OF WAVE FUNCTIONS FOR H 2 AND H 2 37 2.3. THE LCAO
APPROXIMATION TO GROUND STATES OF H 2 AND H 2 39 2.3.1. LCAO TREATMENT
OF THE H 2 MOLECULE 41 2.3.2. THE MOLECULAR ENERGY OF THE H 2 MOLECULE
IN ITS GROUND STATE 42 XIII XIV 2.3.3. THE UNITED ATOM: HE 44 CONTENTS
23.4. COULOMB AND MULTICENTER INTEGRALS IN H 2 45 2.4. VALENCE BOND
THEORY OF THE H 2 MOLECULE 46 2.5. COMPARISON OF VALENCE BOND AND
MOLECULAR ORBITAL THEORIES FOR H 2 49 2.6. CHEMICAL BONDING, MOLECULAR
ORBITAL ENERGY LEVELS, AND CORRELATION DIAGRAMS FOR HOMONUCLEAR DIATOMS
52 2.6.1. SYMMETRY CLASSIFICATION 52 2.6.2. CORRELATION DIAGRAMS 54
2.6.3. ELECTRON CONFIGURATIONS 57 2.7. HETERONUCLEAR DIATOMIC MOLECULES
60 PROBLEMS 66 REFERENCES 67 CHAPTER THREE MOLECULAR INTERACTIONS 3.1.
INTRODUCTION 69 3.2. LONG-RANGE FORCES 69 3.2.1. THE LONDON DISPERSION
FORCE 70 3.2.2. THE DRUDE MODEL 71 3.2.3. INTRODUCTION OF MOLECULAR
POLARIZABILITY INTO THE DISPERSION INTERACTION 73 3.2.4. VAN DER WAALS
EQUATION OF STATE RELATED TO THE LONDON DISPERSION FORCE 74 3.3.
SHORT-RANGE FORCES 76 3.3.1. THE HARD-SPHERE MODEL 76 3.3.2. POINT
CENTERS OF INVERSE POWER LAW REPULSION 77 3.3.3. THE SQUARE-WELL MODEL
77 3.3.4. THE LENNARD-JONES POTENTIAL 78 3.3.5. THE EXPONENTIAL -6
POTENTIAL 79 3.4. SHORT-RANGE ENERGIES AND QUANTUM-CHEMICAL STUDIES 80
3.5. THE HYDROGEN BOND 82 3.6. THE RELATION TO EXPERIMENTAL STUDIES 85
3.6.1. THE VIRIAL EQUATION: IMPERFECT GASES 85 3.6.2. TRANSPORT
PROPERTIES OF GASES 88 3.6.3. PAIR POTENTIALS AND TRANSPORT COEFFICIENTS
90 3.6.4. MOLECULAR BEAM STUDIES : 93 3.6.5. SPECTRA OF MOLECULAR PAIRS
95 3.6.6. THE INVERSION OF MEASURED FLUID STRUCTURE TO EXTRACT PAIR
POTENTIALS 96 PROBLEMS 98 REFERENCES 98 CHAPTER FOUR ELECTRON DENSITY
DESCRIPTION OF MOLECULES 4.1. APPROXIMATE ELECTRON DENSITY-POTENTIAL
RELATION 101 4.2. ENERGY RELATIONS IN MOLECULES AT EQUILIBRIUM 103 4.3.
CAN THE TOTAL ENERGY OF A MOLECULE BE RELATED TO THE SUM OF ORBITAL
ENERGIES? 106 4.4. FOUNDATIONS OF WALSH S RULES FOR MOLECULAR SHAPE 108
4.5. SELF-CONSISTENT FIELD TREATMENT FOR DIATOMIC MOLECULES AND THE
ROOTHAAN-HALL FORMULATION 110 4.6. ROOTHAAN S APPROACH COMPARED WITH THE
ELECTRON DENSITY DESCRIPTION 112 4.6.1. KINETIC ENERGY 112 4.6.2. TEST
OF ENERGY SCALING RELATIONS 114 4.7. CHEMICAL POTENTIAL IN RELATION TO
ELECTRONEGATIVITY 115 PROBLEMS 119 REFERENCES 121 CHAPTER FIVE MOLECULAR
PARAMETERS DETERMINED BY SPECTROSCOPIC METHODS 5.1. ROTATIONAL
SPECTROSCOPY 123 5.1.1. PRINCIPAL MOMENTS OF INERTIA OF MOLECULES 125
5.1.2. THE SYMMETRIE ROTOR OR SYMMETRIE TOP 127 5.1.3. SPHERICAL ROTORS
127 5.1.4. ROTATIONAL SPECTRA OF DIATOMIC AND LINEAR POLYATOMIC
MOLECULES 128 5.1.5. ROTATIONAL SELECTION RULES 128 5.2. CENTRIFUGAL
DISTORTION 132 5.3. VIBRATIONAL SPECTROSCOPY OF DIATOMIC MOLECULES:
HARMONIE APPROXIMATION 133 5.4. ANHARMONICITY 134 5.5. VIBRATIONAL
SELECTION RULES 135 5.6. VIBRATION-ROTATION SPECTRUM 136 5.7. ELECTRONIC
SPECTROSCOPY 138 5.7.1. RYDBERG ORBITALS 138 5.7.2. CLASSIFICATION OF
ELECTRONIC STATES 138 5.7.3. ELECTRIC DIPOLE SELECTION RULES FOR
TRANSITIONS WITH AS = 0 .. 140 5.7.4. TRANSITIONS WITH AS # 0 141 5.8.
EXCITED-STATE POTENTIAL ENERGY CURVES 142 5.8.1. PROGRESSIONS AND
SEQUENCES 144 5.8.2. VIBRONIC TRANSITIONS 144 XVI 5.9. DETERMINATION OF
LONIZATION POTENTIALS OF POLYATOMIC MOLECULES .... 145 CONTENTS 5.10.
NUCLEAR MAGNETIC RESONANCE SPECTRA 147 5.10.1. CHEMICAL SHIFTS 149
5.10.2. CHEMICAL APPLICATIONS 150 5.10.3. INTERACTION CONSTANTS:
SPIN-SPIN COUPLING 151 5.10.4. COMMENTS ON ANALYSES OF NMR SPECTRA 151
5.10.5. RULES FOR INTERPRETING FIRST-ORDER SPECTRA 152 5.10.6. THE
RELATION BETWEEN CHEMICAL SHIFT AND ELECTRONEGATIVITY 153 5.11. ELECTRON
SPIN RESONANCE AND ?R-ELECTRON DENSITIES: HYPERFINE STRUCTURE 154
PROBLEMS 158 REFERENCES 159 CHAPTER SIX MOLECULAR ORBITAL METHODS AND
POLYATOMIC MOLECULES 6.1. DIRECTED BONDS: CONFORMATION OF H 2 0 AND NH 3
161 6.2. BENT MOLECULES: WALSH DIAGRAMS AND RULES 162 6.2.1. HEI UPS
SPECTRUM OF THE H 2 0 MOLECULE 163 6.2.2. HEI UPS SPECTRUM OF H 2 S 165
6.3. UPS OF AH 3 MOLECULES 166 6.4. THE NEED FOR HYBRID ORBITALS 168
6.5. SOME CARBON COMPOUNDS WITH SP HYBRIDIZATION (N = 1, 2, 3) .... 173
6.6. MOLECULAR ORBITAL THEORY OF ^-ELECTRON SYSTEMS 175 6.6.1. THE
HUECKEL MOLECULAR ORBITAL METHOD 177 6.6.2. AN EXAMPLE OF 7R-LEVEL
SPECTRA: ETHYLENE , 180 6.6.3. THE HEI UPS SPECTRUM OF ETHYLENE 181
6.6.4. OTHER EXAMPLES OF /R-LEVEL SPECTRA 183 6.6.5. THE UPS SPECTRUM OF
BENZENE 192 6.7. DETERMINATION OF MOLECULAR ORBITALS AND LCAO
COEFFICIENTS 195 6.8. MOLECULAR INDEXES 197 6.8.1. ELECTRON DENSITY ON
ATOMS 198 6.8.2. CHARGE DENSITY ON ATOMS 199 6.8.3. BOND ORDER 201 6.9.
SOME QUANTUM-MECHANICAL AND SEMIEMPIRICAL METHODS APPLIED TO POLYATOMIC
MOLECULES 202 6.9.1. THE PARISER-PARR-POPLE METHOD 205 6.9.2. THE AB
INITIO METHOD 207 6.10. MOLECULAR ORBITALS IN ACETYLENE AND THE (E, 2E)
EXPERIMENT 207 6.10.1. THE TECHNIQUE AND THEORY OF (E, 2E) STUDIES 207
6.10.2. RESULTS OF MEASUREMENTS ON ACETYLENE 209 6.11. SLATER-KOHN-SHAM
ONE-ELECTRON EQUATIONS 211 6.12. RENNER-TELLER EFFECT 211 PROBLEMS 213
REFERENCES 216 CHAPTER SEVEN XVUE CHEMICAL REACTIONS, DYNAMICS, CONTENTS
AND LASER SPECTROSCOPY 7.1. INTRODUCTION AND BACKGROUND 219 7.1.1. RATES
OF CHEMICAL REACTIONS: REACTION RATES AND RATE LAWS 219 7.1.2. LARGELY
QUALITATIVE CONSIDERATIONS 224 7.1.3. THE TRANSITION STATE: REACTION
COORDINATE AND POTENTIAL ENERGY DIAGRAMS 224 7.2. RATES OF CHEMICAL
REACTIONS: ABSOLUTE RATE THEORY 227 7.2.1. THE METHANE-CHLORINE-ATOM
REACTION 228 7.2.2. A REACTION COORDINATE REPRESENTATION 232 7.2.3.
DETERMINATION OF THE EQUILIBRIUM CONSTANT 233 7.3. THE WOODWARD-HOFFMANN
RULES 236 7.3.1. INTRODUCTION 236 7.3.2. CYCLOADDITION REACTIONS 241
7.3.3. OTHER TYPES OF CHEMICAL REACTIONS 242 7.4. LOCALIZATION ENERGY
AND THE RATE OF REACTION FOR AROMATIC HYDROCARBONS 246 7.5. OXIDATION
REDUCTION AND ORBITAL ENERGIES OF HYDROCARBONS 247 7.6. LASER
SPECTROSCOPY AND CHEMICAL DYNAMICS 248 7.6.1. RATE COEFFICIENT ANALYSIS
248 7.6.2. STATE-TO-STATE CHEMICAL REACTION DYNAMICS: HYDROGEN EXCHANGE
REACTION 251 7.7. ELECTRON DENSITY THEORY AND CHEMICAL REACTIVITY 252
7.7.1. HARDNESS AND SOFTNESS 252 7.7.2. ACIDS AND BASES 253 7.8. OTHER
STUDIES IN CHEMICAL KINETICS 254 7.8.1. ELECTRON IMPACT STUDIES 254
7.8.2. PHOTONS AND CHEMICAL REACTIONS 255 7.8.3. RATE STUDIES FOR
REACTIONS OF THE HYDRATED ELECTRON .... 256 7.8.4. TOPICS FOR FURTHER
STUDY INVOLVING CHEMICAL REACTIVITY .... 257 PROBLEMS 257 REFERENCES 259
APPENDK ALI. WAVE FUNCTIONS FOR THE HYDROGEN ATOM 261 AI.2. THE PERIODIC
TABLE AND ATOMIC GROUND STATES 271 AI.3. TOTAL ENERGIES OF HEAVY ATOMIC
IONS*COULOMB FIELD MODEL .. 273 AI.4. ORTHOGONALITY OF SOLUTIONS OF THE
SCHROEDINGER EQUATION 275 A2.1. VARIATION PRINCIPLE 276 A2.2. INTEGRALS
INVOLVED IN LCAO TREATMENT OF THE HJ GROUND STATE 277 XVIII A2.3.
BORN-OPPENHEIMER APPROXIMATION 278 CONTENTS A2.4. SLATER- AND
GAUSSIAN-TYPE ORBITALS 280 A2.5. THE COULSON-FISCHER WAVE FUNCTION FOR
THE GROUND STATE OF THE H 2 MOLECULE 281 A2.6. VIRIAL AND
HELLMANN-FEYNMAN THEOREMS 282 A3.1. TOPICS RELEVANT TO THE TREATMENT OF
INTERMOLECULAR FORCES .... 289 A3.2. BIBLIOGRAPHY FOR FURTHER STUDY OF
INTERMOLECULAR FORCES 290 A4.1. THE CORRESPONDENCE BETWEEN CELLS IN
PHASE SPACE AND QUANTUM-MECHANICAL ENERGY LEVELS 290 A4.2. THE KINETIC
ENERGY DENSITY OF AN INHOMOGENEOUS ELECTRON GAS 294 A4.3. THE CHEMICAL
POTENTIAL, TELLER S THEOREM, AND SCALING OF ENERGIES OF HOMONUCLEAR
DIATOMS 295 A4.4. THE SELF-CONSISTENT FIELD IN THE HELIUM ATOM 296 A4.5.
THE SELF-CONSISTENT FIELD TREATMENT OF BINDING ENERGIES OF HEAVY
POSITIVE ATOMIC IONS 297 A4.6. THE HARTREE-FOCK SELF-CONSISTENT FIELD
METHOD 299 A4.7. THE DIRAC-SLATER EXCHANGE ENERGY AND EXISTENCE OF A
ONE-BODY POTENTIAL INCLUDING BOTH EXCHANGE AND CORRELATION .. 308 A4.8.
PROOF THAT THE GROUND-STATE ENERGY OF A MOLECULE IS UNIQUELY DETERMINED
BY THE ELECTRON DENSITY 312 A4.9. MODELING OF THE CHEMICAL POTENTIAL IN
HYDROGEN HALIDES AND MIXED HALIDES 314 A4.10. X-RAY SCATTERING BY
NEON-LIKE MOLECULES 318 A4.11. TWO-CENTER CALCULATIONS FROM THE
THOMAS-FERMI THEORY 322 A5.1. ROTATIONAL ENERGY LEVELS OF SOME SIMPLE
CLASSES OF MOLECULES: THE SYMMETRIE ROTOR 326 A5.2. THE ROTATIONAL
PARTITION FUNCTION IN RELATION TO SPECTROSCOPIC INTENSITIES 328 A5.3.
NORMAL MODES OF VIBRATION OF MOLECULES 330 A5.4. THE FRANCK-CONDON
PRINCIPLE 335 A5.5. TIME-DEPENDENT PERTURBATION THEORY AND SELECTION
RULES FOR ELECTRIC DIPOLE TRANSITIONS IN ATOMS 338 A5.6. SPIN-ORBIT
COUPLING 342 A5.7. DIRAC S RELATIVISTIC WAVE EQUATION FOR ONE ELECTRON
345 A5.8. RELATIVISTIC ELECTRON DENSITY THEORY FOR MOLECULES COMPOSED OF
HEAVY ATOMS 349 A6.1. THE JAHN-TELLER EFFECT 350 A6.2. KOOPMANS THEOREM
AND ITS USE IN INTERPRETING PHOTOELECTRON SPECTRA 351 A7.1. SYMMETRY
ARGUMENTS FOR ELECTROCYCLIC REACTIONS 353 A7.2. CHEMICAL REACTIONS:
ARRHENIUS EMPIRICAL WORK, THE COLLISION THEORY, AND THE ABSOLUTE RATE
OR TRANSITION STATE THEORY 356 ADVANCED PROBLEMS 360 AI. SOME ADVANCED
ASPECTS OF QUANTUM-MECHANICAL PERTURBATION THEORY 362 ALL. THE FORMATION
OF ACETYLENE FROM TWO CH FRAGMENTS 367 AIII. MACDONALD S THEOREM 374
AIV. SPECTROSCOPIC NOMENCLATURE 375 XIX AV. THE
WENTZEL-KRAMERS-BRILLOUIN SEMICLASSICAL METHOD FOR CONTENTS CALCULATING
EIGENVALUES FOR CENTRAL FIELDS 377 AVI. ELECTRON CORRELATION IN THE
HELIUM ATOM AND THE SLOW CONVERGENCE OF CONFIGURATION INTERACTION 379
FURTHER PROBLEMS 380 REFERENCES 386 INDEX 389
|
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| author | March, Norman H. Mucci, Joseph F. |
| author_facet | March, Norman H. Mucci, Joseph F. |
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| author_sort | March, Norman H. |
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| ctrlnum | (OCoLC)28374886 (DE-599)BVBBV008398781 |
| dewey-full | 541.2/24 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 541 - Physical chemistry |
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| dewey-search | 541.2/24 |
| dewey-sort | 3541.2 224 |
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| id | DE-604.BV008398781 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T17:19:06Z |
| institution | BVB |
| isbn | 0306442701 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-005533032 |
| oclc_num | 28374886 |
| open_access_boolean | |
| owner | DE-355 DE-BY-UBR DE-91G DE-BY-TUM DE-20 DE-634 |
| owner_facet | DE-355 DE-BY-UBR DE-91G DE-BY-TUM DE-20 DE-634 |
| physical | XIX, 393 S. graph. Darst. |
| publishDate | 1993 |
| publishDateSearch | 1993 |
| publishDateSort | 1993 |
| publisher | Plenum Press |
| record_format | marc |
| spelling | March, Norman H. Verfasser aut Chemical physics of free molecules Norman H. March and Joseph F. Mucci New York u.a. Plenum Press 1993 XIX, 393 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Chemische binding gtt Elektronenbanen gtt Estrutura Molecular (Quimica Teorica) larpcal Forces intermoléculaires Liaisons chimiques Ligacoes Moleculares larpcal Molecuulfysica gtt Molécules Chemical bonds Free molecules Intermolecular forces Molekül (DE-588)4039972-2 gnd rswk-swf Zwischenmolekulare Kraft (DE-588)4191346-2 gnd rswk-swf Chemische Bindung (DE-588)4009843-6 gnd rswk-swf Chemische Bindung (DE-588)4009843-6 s Molekül (DE-588)4039972-2 s DE-604 Zwischenmolekulare Kraft (DE-588)4191346-2 s Mucci, Joseph F. Verfasser aut GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=005533032&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | March, Norman H. Mucci, Joseph F. Chemical physics of free molecules Chemische binding gtt Elektronenbanen gtt Estrutura Molecular (Quimica Teorica) larpcal Forces intermoléculaires Liaisons chimiques Ligacoes Moleculares larpcal Molecuulfysica gtt Molécules Chemical bonds Free molecules Intermolecular forces Molekül (DE-588)4039972-2 gnd Zwischenmolekulare Kraft (DE-588)4191346-2 gnd Chemische Bindung (DE-588)4009843-6 gnd |
| subject_GND | (DE-588)4039972-2 (DE-588)4191346-2 (DE-588)4009843-6 |
| title | Chemical physics of free molecules |
| title_auth | Chemical physics of free molecules |
| title_exact_search | Chemical physics of free molecules |
| title_full | Chemical physics of free molecules Norman H. March and Joseph F. Mucci |
| title_fullStr | Chemical physics of free molecules Norman H. March and Joseph F. Mucci |
| title_full_unstemmed | Chemical physics of free molecules Norman H. March and Joseph F. Mucci |
| title_short | Chemical physics of free molecules |
| title_sort | chemical physics of free molecules |
| topic | Chemische binding gtt Elektronenbanen gtt Estrutura Molecular (Quimica Teorica) larpcal Forces intermoléculaires Liaisons chimiques Ligacoes Moleculares larpcal Molecuulfysica gtt Molécules Chemical bonds Free molecules Intermolecular forces Molekül (DE-588)4039972-2 gnd Zwischenmolekulare Kraft (DE-588)4191346-2 gnd Chemische Bindung (DE-588)4009843-6 gnd |
| topic_facet | Chemische binding Elektronenbanen Estrutura Molecular (Quimica Teorica) Forces intermoléculaires Liaisons chimiques Ligacoes Moleculares Molecuulfysica Molécules Chemical bonds Free molecules Intermolecular forces Molekül Zwischenmolekulare Kraft Chemische Bindung |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=005533032&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT marchnormanh chemicalphysicsoffreemolecules AT muccijosephf chemicalphysicsoffreemolecules |