Quantenmechanische Berechnung der Dispersionsenergie in fluiden Systemen und Anwendung in Zustandsgleichungen: = Quantum mechanical computation of the dispersion energy in fluid systems and application in equations of state
Gespeichert in:
| 1. Verfasser: | |
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| Format: | Abschlussarbeit Buch |
| Sprache: | English |
| Veröffentlicht: |
Aachen
Shaker
2010
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| Schriftenreihe: | Berichte aus der Thermodynamik
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| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XXV, 126 S. graph. Darst. 21 cm |
| ISBN: | 9783832290962 |
Internformat
MARC
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| 245 | 1 | 0 | |a Quantenmechanische Berechnung der Dispersionsenergie in fluiden Systemen und Anwendung in Zustandsgleichungen |b = Quantum mechanical computation of the dispersion energy in fluid systems and application in equations of state |c vorgelegt von Mahendra Singh |
| 246 | 1 | 1 | |a Quantum mechanical computation of the dispersion energy in fluid systems and application in equations of state |
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Datensatz im Suchindex
| _version_ | 1804143310488469504 |
|---|---|
| adam_text | COEFFICIENTS FROM SCALING METHODS 43 CONTENTS LIST OF FIGURES XIII LIST
OF TABLES XV LIST OF ABBREVIATIONS AND NOMENCLATURE XXI GLOSSARY XXV 1
INTRODUCTION 1 2 TOOLS OF QUANTUM MECHANICS 3 2.1 THE BORN-OPPENHEIMER
APPROXIMATION 4 2.2 HARTREE-FOCK METHOD 5 2.3 POST HARTREE-FOCK METHODS
7 2.3.1 PERTURBATION THEORY 8 2.3.2 CONFIGURATIONAL INTERACTION 11 2.3.3
COUPLED CLUSTER 12 2.4 DENSITY FUNCTIONAL THEORY 13 2.5 BASIS SETS 16
2.5.1 MINIMAL BASIS SETS 18 2.5.2 SPLIT VALENCE BASIS SETS 18 2.5.3
POLARIZED BASIS SETS 18 2.5.4 DIFFUSE BASIS SETS 18 2.5.5 SPLIT VALENCE
BASIS SETS WITH POLARIZED AND DIFFUSE BASIS FUNCTIONS 19 3 DISPERSION
COEFFICIENTS AND DISPERSION INTERACTION ENERGY 21 3.1 C (6) COEFFICIENTS
FROM DIPOLE OSCILLATOR STRENGTH DISTRIBUTIONS (DOSDS) AND PSEUDODOSDS 24
3.2 C (6) COEFFICIENTS AND CASIMIR-POLDER FORCES 26 3.3 C (6)
COEFFICIENTS FROM QUANTUM MECHANICS 27 3.3.1 CARTESIAN TENSOR EXPRESSION
29 3.3.2 SPHERICAL HARMONIC TENSOR EXPRESSION 35 3.4 C 6 COEFFICIENTS
FROM LONDON S APPROXIMATION 40 3.5 C 6) BIBLIOGRAFISCHE INFORMATIONEN
HTTP://D-NB.INFO/1002270529 DIGITALISIERT DURCH 4 EQUATIONS OF STATE 49
4.1 THE UNLIKE PAIR INTERACTIONS 50 4.2 METHODS FOR HENRY S LAW CONSTANT
CALCULATIONS 53 4.2.1 THEORY 53 5 RESULTS AND DISCUSSION 61 5.1 QUANTUM
CHEMICAL CALCULATIONS 61 5.1.1 STATIC POLARIZABILITY 62 5.1.2 PURE
COMPONENT DISPERSION COEFFICIENT 63 5.1.3 BINARY SYSTEMS DISPERSION
DOEFFLCIENT 64 5.1.4 DISPERSION COEFFICIENT RATIO 67 5.2 PREDICTION OF
MIXTURE BEHAVIOR 72 5.3 HENRY S LAW CONSTANT 77 6 SUMMARY 81
BIBLIOGRAPHY 83 A THEORY SUPPLEMENTS 92 A.I DERIVATION OF FREQUENCY
DEPENDENT DYNAMIC POLARIZABILITY 92 A.2 PROOF OF THE IDENTITY EQ. (3.57)
93 B RESULT SUPPLEMENTS 95 B.I CODE FOR THE CALCULATION OF THE
DISPERSION COEFFICIENT 95 B.2 32-POINT GAUSS-LEGENDRE ABSCISSAS AND
WEIGHTS 100 B.3 QUANTUM CHEMICALLY CALCULATED RESULTS 101 B.4 EOS
PARAMETERS 124
|
| any_adam_object | 1 |
| author | Singh, Mahendra 1982- |
| author_GND | (DE-588)141241675 |
| author_facet | Singh, Mahendra 1982- |
| author_role | aut |
| author_sort | Singh, Mahendra 1982- |
| author_variant | m s ms |
| building | Verbundindex |
| bvnumber | BV036681511 |
| ctrlnum | (OCoLC)682043453 (DE-599)DNB1002270529 |
| dewey-full | 660.2969 |
| dewey-hundreds | 600 - Technology (Applied sciences) |
| dewey-ones | 660 - Chemical engineering |
| dewey-raw | 660.2969 |
| dewey-search | 660.2969 |
| dewey-sort | 3660.2969 |
| dewey-tens | 660 - Chemical engineering |
| discipline | Chemie / Pharmazie |
| format | Thesis Book |
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| id | DE-604.BV036681511 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T22:45:38Z |
| institution | BVB |
| isbn | 9783832290962 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-020600370 |
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| physical | XXV, 126 S. graph. Darst. 21 cm |
| publishDate | 2010 |
| publishDateSearch | 2010 |
| publishDateSort | 2010 |
| publisher | Shaker |
| record_format | marc |
| series2 | Berichte aus der Thermodynamik |
| spelling | Singh, Mahendra 1982- Verfasser (DE-588)141241675 aut Quantenmechanische Berechnung der Dispersionsenergie in fluiden Systemen und Anwendung in Zustandsgleichungen = Quantum mechanical computation of the dispersion energy in fluid systems and application in equations of state vorgelegt von Mahendra Singh Quantum mechanical computation of the dispersion energy in fluid systems and application in equations of state Aachen Shaker 2010 XXV, 126 S. graph. Darst. 21 cm txt rdacontent n rdamedia nc rdacarrier Berichte aus der Thermodynamik Zugl.: Aachen, Techn. Hochsch., Diss., 2009 Text engl. Zustandsgleichung (DE-588)4068158-0 gnd rswk-swf Phasengleichgewicht (DE-588)4132145-5 gnd rswk-swf Dispersionskraft (DE-588)4150208-5 gnd rswk-swf Gemisch (DE-588)4132151-0 gnd rswk-swf Flüssigkeit (DE-588)4017621-6 gnd rswk-swf Quantenmechanik (DE-588)4047989-4 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Flüssigkeit (DE-588)4017621-6 s Gemisch (DE-588)4132151-0 s Dispersionskraft (DE-588)4150208-5 s Phasengleichgewicht (DE-588)4132145-5 s Zustandsgleichung (DE-588)4068158-0 s Quantenmechanik (DE-588)4047989-4 s DE-604 DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=020600370&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Singh, Mahendra 1982- Quantenmechanische Berechnung der Dispersionsenergie in fluiden Systemen und Anwendung in Zustandsgleichungen = Quantum mechanical computation of the dispersion energy in fluid systems and application in equations of state Zustandsgleichung (DE-588)4068158-0 gnd Phasengleichgewicht (DE-588)4132145-5 gnd Dispersionskraft (DE-588)4150208-5 gnd Gemisch (DE-588)4132151-0 gnd Flüssigkeit (DE-588)4017621-6 gnd Quantenmechanik (DE-588)4047989-4 gnd |
| subject_GND | (DE-588)4068158-0 (DE-588)4132145-5 (DE-588)4150208-5 (DE-588)4132151-0 (DE-588)4017621-6 (DE-588)4047989-4 (DE-588)4113937-9 |
| title | Quantenmechanische Berechnung der Dispersionsenergie in fluiden Systemen und Anwendung in Zustandsgleichungen = Quantum mechanical computation of the dispersion energy in fluid systems and application in equations of state |
| title_alt | Quantum mechanical computation of the dispersion energy in fluid systems and application in equations of state |
| title_auth | Quantenmechanische Berechnung der Dispersionsenergie in fluiden Systemen und Anwendung in Zustandsgleichungen = Quantum mechanical computation of the dispersion energy in fluid systems and application in equations of state |
| title_exact_search | Quantenmechanische Berechnung der Dispersionsenergie in fluiden Systemen und Anwendung in Zustandsgleichungen = Quantum mechanical computation of the dispersion energy in fluid systems and application in equations of state |
| title_full | Quantenmechanische Berechnung der Dispersionsenergie in fluiden Systemen und Anwendung in Zustandsgleichungen = Quantum mechanical computation of the dispersion energy in fluid systems and application in equations of state vorgelegt von Mahendra Singh |
| title_fullStr | Quantenmechanische Berechnung der Dispersionsenergie in fluiden Systemen und Anwendung in Zustandsgleichungen = Quantum mechanical computation of the dispersion energy in fluid systems and application in equations of state vorgelegt von Mahendra Singh |
| title_full_unstemmed | Quantenmechanische Berechnung der Dispersionsenergie in fluiden Systemen und Anwendung in Zustandsgleichungen = Quantum mechanical computation of the dispersion energy in fluid systems and application in equations of state vorgelegt von Mahendra Singh |
| title_short | Quantenmechanische Berechnung der Dispersionsenergie in fluiden Systemen und Anwendung in Zustandsgleichungen |
| title_sort | quantenmechanische berechnung der dispersionsenergie in fluiden systemen und anwendung in zustandsgleichungen quantum mechanical computation of the dispersion energy in fluid systems and application in equations of state |
| title_sub | = Quantum mechanical computation of the dispersion energy in fluid systems and application in equations of state |
| topic | Zustandsgleichung (DE-588)4068158-0 gnd Phasengleichgewicht (DE-588)4132145-5 gnd Dispersionskraft (DE-588)4150208-5 gnd Gemisch (DE-588)4132151-0 gnd Flüssigkeit (DE-588)4017621-6 gnd Quantenmechanik (DE-588)4047989-4 gnd |
| topic_facet | Zustandsgleichung Phasengleichgewicht Dispersionskraft Gemisch Flüssigkeit Quantenmechanik Hochschulschrift |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=020600370&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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