Electronic structure calculations on fullerenes and their derivatives:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
New York [u.a.]
Oxford Univ. Press
1995
|
| Schriftenreihe: | Topics in physical chemistry
|
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | IX, 281 S. Ill., graph. Darst. |
| ISBN: | 0195088069 |
Internformat
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| 245 | 1 | 0 | |a Electronic structure calculations on fullerenes and their derivatives |c Jerzy Cioslowski |
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Datensatz im Suchindex
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| adam_text | ELECTRONIC STRUCTURE CALCULATIONS ON FUUERENES AND THEIR DERIVATIVES
JERZY CIOSLOWSKI PROFESSOR OF THEORETICAL CHEMISTRY, FLORIDA STATE
UNIVERSITY NEW YORK OXFORD OXFORD UNIVERSITY PRESS 1995 ONTENTS 1
PRELIMINARIES AND HISTORICAL OVERVIEW 3 2 THEORETICAL TOOLS OF FULLERENE
RESEARCH 9 2.1 THE BORN-OPPENHEIMER APPROXIMATION AND THE ELECTRONIC
HAMILTONIAN 9 2.2 THE ONE-ELECTRON REDUCED DENSITY MATRIX AND THE
ELECTRON DENSITY 11 2.3 AB INITIO CALCULATIONS AND BASIS SETS 12 2.4 THE
HARTREE-FOCK APPROXIMATION 13 2.5 THE CONVENTIONAL AND DIRECT
SELF-CONSISTENT FIELD PROCEDURES 16 2.6 APPROXIMATE ELECTRON CORRELATION
METHODS 17 2.7 THE TOPOLOGICAL HUECKEL HAMILTONIAN AND ITS PROPERTIES 19
2.8 THE VARIABLE-/? AND CURVATURE-CORRECTED HMO METHODS 21 2.9 THE PPP,
HUBBARD, AND GUTZWILLER APPROXIMATIONS 22 2.10 THE QCFF/PI METHOD AND
OTHER APPROACHES OF MOLECULAR MECHANICS 24 2.11 THE EHT METHOD AND THE
TIGHT-BINDING HAMILTONIAN 25 2.12 THE CNDO/1, CNDO/2, AND CNDO/S METHODS
26 2.13 THE INDO AND MINDO FAMILIES OF METHODS 28 2.14 THE PRDDO, MNDO,
MNDOC, AMI, AND PM3 METHODS 29 2.15 DENSITY FUNCTIONAL THEORY 32 2.16
THE LOCAL DENSITY APPROXIMATION 34 2.17 ELECTRON DENSITY FUNCTIONALS FOR
CORRELATION ENERGY 34 2.18 PROPERTIES OF ATOMS IN MOLECULES AND RIGOROUS
INTERPRETATION OF ELECTRONIC WAVEFUNCTIONS 36 3 THE C 60 FULLERENE 48
3.1 GEOMETRY 49 3.2 VIBRATIONAL FREQUENCIES 52 3.3 HEAT OF FORMATION 54
3.4 ORBITAL ENERGY LEVELS, IONIZATION POTENTIALS, AND ELECTRON AFFMITIES
55 3.5 POSITIVE IONS 59 3.6 3.7 3.8 3.9 3.10 3.11 3.12 THE 4.1 4.2 4.3
4.4 4.5 4.6 4.7 4.8 4.9 4.10 C765 5.1 5.2 5.3 5.4 5.5 5.6 CONTENTS
NEGATIVE IONS EXCITED STATES ELECTRIC POLARIZABILITIES THE 13 C NMR
SPECTRUM AND OTHER MAGNETIC PROPERTIES SIMPLE THEORETICAL DESCRIPTIONS
OF ELECTRONIC STRUCTURE MECHANISM OF FORMATION OTHER CSSO CARBON CLUSTERS
C70 FULLERENE GENERAL STRUCTURAL FEATURES ENERGETICS AND STABILITY
GEOMETRY VIBRATIONAL FREQUENCIES ORBITAL ENERGY LEVELS, IONIZATION
POTENTIALS, ELECTRON AFFINITIES, AND POSITIVE AND NEGATIVE IONS EXCITED
STATES ELECTRIC POLARIZABILITIES THE 13 C NMR SPECTRUM AND OTHER
MAGNETIC PROPERTIES NON-IPR ISOMERS OF THE C70 FULLERENE THE C68 AND C72
FULLERENES C 78 , C 82 , AND C 8 4: THE MEDIUM-SIZE FULLERENES ISOMERISM
RELATIVE ENERGIES HEATS OF FORMATION GEOMETRIES AND VIBRATIONAL
FREQUENCIES IONIZATION POTENTIALS, ELECTRON AFFINITIES, AND EXCITED
STATES 13 C NMR SPECTRA 61 63 65 66 67 69 71 92 92 93 95 96 98 100 101
102 103 103 113 113 117 124 125 127 129 6 LARGE SPHEROIDAL AND TUBULAER
FULLERENES, GRAPHITIC MICROTUBULES, AND HYPOTHETICAL POLYMERIE
ALLOTROPES OF CARBON 134 6.1 LARGE SPHEROIDAL FULLERENES 134 6.2 LARGE
TUBULAER FULLERENES AND GRAPHITIC MICROTUBULES 139 6.3 HYPOTHETICAL
POLYMERIE ALLOTROPES OF CARBON 143 6.4 NEGATIVE-CURVATURE STRUCTURES 147
7 FULLERENES WITH FEWER THAN 60 CARBON ATOMS 158 7.1 THE C 20 CLUSTERS
159 7.2 THE C 24 CLUSTERS 162 7.3 THE C 28 CLUSTERS 164 7.4 FULLERENES
WITH 50 OR MORE CARBON ATOMS 166 7.5 OTHER SMALL FULLERENES 170 IX 8
ENDOHEDRAL COMPLEXES 176 8.1 BONDING IN ENDOHEDRAL COMPLEXES 178 8.2
CHARGE TRANSFER IN ENDOHEDRAL COMPLEXES 184 8.3 ENDOHEDRAL COMPLEXES
WITH NOBLE GASES AND HYDROGEN 188 8.4 ENDOHEDRAL COMPLEXES WITH ALKALI
AND ALKALINE EARTH METALS AND THEIR CATIONS 192 8.5 ENDOHEDRAL COMPLEXES
WITH TRANSITION METALS 199 8.6 ENDOHEDRAL COMPLEXES WITH MOLECULES 201
8.7 NMR SPECTRA OF ENDOHEDRAL COMPLEXES 204 9 HETEROFULLERENES AND
FULLERENE DERIVATIVES 214 9.1 HETEROFULLERENES DERIVED FROM CEO 214 9.2
METALLOCARBOHEDRENES 217 9.3 THE C 60 H 60 AND C 60 F 60 MOLECULES 220
9.4 HYDROFULLERENES 222 9.5 HALOGENOFULLERENES 226 9.6 ALKYL- AND
ARYLFULLERENES 227 9.7 FULLERENE OXIDES 228 9.8 FULLEROIDS 230 9.9
COMPLEXES OF FULLERENES WITH METALS 231 10 SOLID-STATE PROPERTIES OF
FULLERENES AND THEIR DERIVATIVES 243 10.1 SOLID-STATE PHASES OF C 60 243
10.2 ELECTRONIC STRUCTURE OF SOLID CEO 246 10.3 ELECTRONIC STRUCTURES OF
SOLID A3C60 FUELLENDES 247 10.4 SUPERCONDUCTIVITY IN SOLID A3C60
FUELLENDES 250 10.5 ELECTRONIC STRUCTURES OF SOLID AOECEO FUELLENDES 252
10.6 ELECTRONIC STRUCTURES OF OTHER SOLID FUELLENDES 253 10.7 SOLID-STATE
PHASES OF C70 254 10.8 SOLID-STATE PROPERTIES OF OTHER SPECIES RELATED
TO FULLERENES 255 11 CONCLUSIONS AND FUTURE DIRECTIONS 266 INDEX 271
|
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| indexdate | 2024-07-09T17:52:48Z |
| institution | BVB |
| isbn | 0195088069 |
| language | English |
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| physical | IX, 281 S. Ill., graph. Darst. |
| publishDate | 1995 |
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| publisher | Oxford Univ. Press |
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| series2 | Topics in physical chemistry |
| spelling | Cioslowski, Jerzy Verfasser aut Electronic structure calculations on fullerenes and their derivatives Jerzy Cioslowski New York [u.a.] Oxford Univ. Press 1995 IX, 281 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Topics in physical chemistry Elektronenbanen gtt Elektronenstructuur gtt Fullerenen gtt Fullerenes Elektronenstruktur (DE-588)4129531-6 gnd rswk-swf Fullerene (DE-588)4305238-1 gnd rswk-swf Berechnung (DE-588)4120997-7 gnd rswk-swf Fullerene (DE-588)4305238-1 s Elektronenstruktur (DE-588)4129531-6 s DE-604 Berechnung (DE-588)4120997-7 s GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=006966639&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Cioslowski, Jerzy Electronic structure calculations on fullerenes and their derivatives Elektronenbanen gtt Elektronenstructuur gtt Fullerenen gtt Fullerenes Elektronenstruktur (DE-588)4129531-6 gnd Fullerene (DE-588)4305238-1 gnd Berechnung (DE-588)4120997-7 gnd |
| subject_GND | (DE-588)4129531-6 (DE-588)4305238-1 (DE-588)4120997-7 |
| title | Electronic structure calculations on fullerenes and their derivatives |
| title_auth | Electronic structure calculations on fullerenes and their derivatives |
| title_exact_search | Electronic structure calculations on fullerenes and their derivatives |
| title_full | Electronic structure calculations on fullerenes and their derivatives Jerzy Cioslowski |
| title_fullStr | Electronic structure calculations on fullerenes and their derivatives Jerzy Cioslowski |
| title_full_unstemmed | Electronic structure calculations on fullerenes and their derivatives Jerzy Cioslowski |
| title_short | Electronic structure calculations on fullerenes and their derivatives |
| title_sort | electronic structure calculations on fullerenes and their derivatives |
| topic | Elektronenbanen gtt Elektronenstructuur gtt Fullerenen gtt Fullerenes Elektronenstruktur (DE-588)4129531-6 gnd Fullerene (DE-588)4305238-1 gnd Berechnung (DE-588)4120997-7 gnd |
| topic_facet | Elektronenbanen Elektronenstructuur Fullerenen Fullerenes Elektronenstruktur Fullerene Berechnung |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=006966639&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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