Quantum chemistry approaches to chemisorption and heterogeneous catalysis:
Gespeichert in:
| Format: | Buch |
|---|---|
| Sprache: | Undetermined |
| Veröffentlicht: |
Dordrecht u.a.
Kluwer
1992
|
| Schriftenreihe: | Understanding chemical reactivity
6 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | IX, 372 S. graph. Darst. |
| ISBN: | 079231543X |
Internformat
MARC
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Datensatz im Suchindex
| _version_ | 1804118954775412736 |
|---|---|
| adam_text | QUANTUM CHEMISTRY APPROACHES TO CHEMISORPTION AND HETEROGENEOUS
CATALYSIS EDITED BY F. RUETTE VENEZUELAN INSTITUTE FOR SCIENTIFIC
RESEARCH, MC, CARACAS, VENEZUELA KLUWER ACADEMIC PUBLISHERS DORDRECHT/
BOSTON / LONDON CONTENTS PREFACE IX CH. 1. T.H. UPTON AND P.A. STEVENS,
A GENERALIZED VALENCE BOND VIEW OF CHEMISORFTION AND REACTIONS ON
TRANSITION METAL SURFACES 1. INTRODUCTION 3 2. BASICS OF THE METHOD 4 3.
STUDIES OF ATOMIC ADSORPTION 6 4. MOLECULAR ADSORPTION 14 5.
DISSOCIATIVE ADSORPTION 21 6. CATALYTIC REACTIONS AND REACTIONS ON METAL
SURFACES 26 7. FUTURE DIRECTIONS 29 8. LIMITATIONS OF THE GVB METHOD IN
CHEMISORPTION STUDIES 32 CH. 2. U. WAHLGREN AND P. SIEGBAHN, A CLUSTER
MODEL FOR REACTIONS ON TRANSITION METAL SURFACES 1. INTRODUCTION 39 2.
THE ROLE OF THE D ORBITALS 41 3. THE EFFECTIVE CORE POTENTIAL METHOD 44
4. THE CHEMISORPTION BOND 49 5. CLUSTER CONVERGENCY 55 6. SUMMARY AND
CONCLUSIONS 60 VI CH. 3. D.E. ELLIS, J. GUO AN D JJ. LOW, INTERACTION OT
TRANSITION METAL CLUSTERS WITH ATOMS, MOLECULES AND SURFACES 1.
INTRODUCTION 70 2. THEORETICA) MODEIS 70 3. RESPONSE OF FREE CLUSTER TO
A SINGLE ATOM: H-NLJ AND H-PT4 77 4. EMBEDDED CLUSTER-SINGLE ATOM
INTERACTION: H:NI(LLL) AND P:FE(LLL) 83 5. RESPONSE OF FREE CLUSTER TO
MOLECULES: H2NI4 AND H N PT4 87 6. EMBEDDED CLUSTER-MOLECULE
INTERACTION: C2H2:NI(LLL) 91 7. CLUSTER-SUPPORT INTERACTION: NI N :CE0 2
94 8. MODIFICATION OF ATOM-CLUSTER INTERACTION BY SUPPORT: HNI4:CE02(L
11) 97 9. CONCLUSION 99 CH. 4. E.S. KRYACHKO, E.V. LUDENA AND V. MUJICA,
DENSITY FUNCTIONAL THEORY IN THE CONTEXT OF LOCAL-SCALING
TRANSFORMATIONS AND ITS PROSPECTS FOR APPLICATIONS IN CATALYSIS 1.
DRAWBACKS OF ORBITAL METHODS 107 2. SOME INTRODUCTORY CONSIDERATIONS
REGARDING DENSITY FUNCTIONAL THEORY 108 3. ADVANTAGES OF
DENSITY-FUNCTIONAL-BASED METHODS 112 4. THE N-REPRESENTABILITY PROBLEM
FOR REDUCED DENSITY MATRICES 117 5. LOCAL-SCALING TRANSFORMATIONS AND A
RIGOROUS FORMULATION OF THE VARIATIONAL PRINCIPLE IN DENSITY FUNCTIONAL
THEORY L118 6. THE KOHN-SHAM EQUATIONS FROM THE PERSPECTIVE OF
LOCAL-SCALING TRANSFORMATIONS 123 7. THE COLLE-SALVETTI CORRELATION
ENERGY METHOD AND LOCAL SCALING TRANSFORMATIONS 124 8.
NON-BORN-OPPENHEIMER TREATMENT FROM THE PERSPECTIVE OF LOCAL-SCALING
TRANSFORMATIONS 126 9. PROSPECTS FOR APPLICATIONS OF LOCAL-SCALING
DENSITY FUNCTIONAL THEORY IN CATALYSIS 127 VLL CH. 5. G. DOYEN AND D.
DRAKOVA, MODEL HAMILTONIAN APPRO ACH TO ADSORPTION THEORY 1.
INTRODUCTION 139 2. SOME GENERAL CRITERIA FOR MODEL HAMILTONIANS 142 3.
SIMPLE MODEL HAMILTONIANS INCLUDING CORRELATION 143 4. AN ELABORATE
MODEL HAMILTONIAN FOR ADSORPTION 153 5. REVIEW OF IMPORTANT APPLICATIONS
OF THE MODEL HAMILTONIAN 159 6. FURTHER DEVELOPMENT AND APPLICATIONS OF
THE MODEL FOR GAS/METAL SURFACE INTERACTIONS 175 7. CONCLUSIONS 177 CH.
6. G. BLYHOLDER, APPLICATION OF MINDO TO ADSORPTION AND CATALYSIS 1.
BACKGROUND 183 2. APPLICATIONS 188 3. OVERVIEW 196 CH. 7. S. BERAN AND
Z. SLANINA, SEMIEMPIRICAL QUANTUM- CHEMICAL STUDIES OF CATALYSTS WITH
TRANSITION METALS: EHT AND RELATED APPROACHES 1. INTRODUCTION 204 2. THE
EHT GEOMETRY OPTIMIZATION TECHNIQUE 204 3. THE EHT HARMONIC VIBRATIONAL
ANALYSIS 207 4. APPLICATIONS OF THE EHT PROGRAM SYSTEM 208 5. SOME
ILLUSTRATIVE APPLICATIONS OF THE CNDO/2 METHOD 220 6. ADSORPTION-COMPLEX
ISOMERISM 222 VIII CH. 8. E. SHUSTOROVICH, REACTION ENERGETICS ON
TRANSITION METAL SURFACES: A BOND-ORDER CONSERVATION APPRO ACH 1.
INTRODUCTION 233 2. THE BOC-MP MODEL 234 3. BOC-MP APPLICATIONS 237 4.
CONCLUSION 250 CH. 9. F. RUETTE, A. SIERRAALTA AND A.J. HERNANDEZ
QUANTUM MECHANICAL CALCULATIONS OF CHEMICAL INTERACTIONS ON TRANSITION
METAL SURFACES 1. INTRODUCTION 256 2. AB INITIO METHODS 258 3. DENSITY
FUNCTIONAL METHODS 272 4. SEMIEMPIRICAL METHODS 305 5. OTHER METHODS 323
6. SURFACE DYNAMICS 328 7. CONCLUSIONS 331 INDEX 361
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| id | DE-604.BV004841186 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T16:18:30Z |
| institution | BVB |
| isbn | 079231543X |
| language | Undetermined |
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| physical | IX, 372 S. graph. Darst. |
| publishDate | 1992 |
| publishDateSearch | 1992 |
| publishDateSort | 1992 |
| publisher | Kluwer |
| record_format | marc |
| series | Understanding chemical reactivity |
| series2 | Understanding chemical reactivity |
| spelling | Quantum chemistry approaches to chemisorption and heterogeneous catalysis ed. by F. Ruette Dordrecht u.a. Kluwer 1992 IX, 372 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Understanding chemical reactivity 6 Chemisorption (DE-588)4069945-6 gnd rswk-swf Übergangsmetall (DE-588)4078494-0 gnd rswk-swf Oberfläche (DE-588)4042907-6 gnd rswk-swf Quantenchemie (DE-588)4047979-1 gnd rswk-swf Heterogene Katalyse (DE-588)4123377-3 gnd rswk-swf Mathematisches Modell (DE-588)4114528-8 gnd rswk-swf Metalloberfläche (DE-588)4169612-8 gnd rswk-swf (DE-588)4143413-4 Aufsatzsammlung gnd-content Metalloberfläche (DE-588)4169612-8 s Quantenchemie (DE-588)4047979-1 s DE-604 Heterogene Katalyse (DE-588)4123377-3 s Übergangsmetall (DE-588)4078494-0 s Oberfläche (DE-588)4042907-6 s Chemisorption (DE-588)4069945-6 s Mathematisches Modell (DE-588)4114528-8 s Ruette, F. 1763-1831 Sonstige (DE-588)104084340 oth Understanding chemical reactivity 6 (DE-604)BV000021931 6 GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=002981608&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Quantum chemistry approaches to chemisorption and heterogeneous catalysis Understanding chemical reactivity Chemisorption (DE-588)4069945-6 gnd Übergangsmetall (DE-588)4078494-0 gnd Oberfläche (DE-588)4042907-6 gnd Quantenchemie (DE-588)4047979-1 gnd Heterogene Katalyse (DE-588)4123377-3 gnd Mathematisches Modell (DE-588)4114528-8 gnd Metalloberfläche (DE-588)4169612-8 gnd |
| subject_GND | (DE-588)4069945-6 (DE-588)4078494-0 (DE-588)4042907-6 (DE-588)4047979-1 (DE-588)4123377-3 (DE-588)4114528-8 (DE-588)4169612-8 (DE-588)4143413-4 |
| title | Quantum chemistry approaches to chemisorption and heterogeneous catalysis |
| title_auth | Quantum chemistry approaches to chemisorption and heterogeneous catalysis |
| title_exact_search | Quantum chemistry approaches to chemisorption and heterogeneous catalysis |
| title_full | Quantum chemistry approaches to chemisorption and heterogeneous catalysis ed. by F. Ruette |
| title_fullStr | Quantum chemistry approaches to chemisorption and heterogeneous catalysis ed. by F. Ruette |
| title_full_unstemmed | Quantum chemistry approaches to chemisorption and heterogeneous catalysis ed. by F. Ruette |
| title_short | Quantum chemistry approaches to chemisorption and heterogeneous catalysis |
| title_sort | quantum chemistry approaches to chemisorption and heterogeneous catalysis |
| topic | Chemisorption (DE-588)4069945-6 gnd Übergangsmetall (DE-588)4078494-0 gnd Oberfläche (DE-588)4042907-6 gnd Quantenchemie (DE-588)4047979-1 gnd Heterogene Katalyse (DE-588)4123377-3 gnd Mathematisches Modell (DE-588)4114528-8 gnd Metalloberfläche (DE-588)4169612-8 gnd |
| topic_facet | Chemisorption Übergangsmetall Oberfläche Quantenchemie Heterogene Katalyse Mathematisches Modell Metalloberfläche Aufsatzsammlung |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=002981608&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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