Theoretical & experimental investigations of hydrogen bonded systems from cluster to bulk:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Abschlussarbeit Buch |
| Sprache: | English |
| Veröffentlicht: |
München
Verl. Dr. Hut
2012
|
| Ausgabe: | 1. Aufl. |
| Schriftenreihe: | Physik
|
| Schlagworte: | |
| Online-Zugang: | Inhaltstext Inhaltsverzeichnis |
| Beschreibung: | IV, 144 S. Ill., zahlr. graph. Darst. 210 mm x 148 mm, 243 g |
| ISBN: | 9783843904346 |
Internformat
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| 245 | 1 | 0 | |a Theoretical & experimental investigations of hydrogen bonded systems from cluster to bulk |c Jasper C. Werhahn |
| 246 | 1 | 3 | |a Theoretical and experimental investigations of hydrogen bonded systems from cluster to bulk |
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| 264 | 1 | |a München |b Verl. Dr. Hut |c 2012 | |
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Datensatz im Suchindex
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IMAGE 1
CONTENTS
1 INTRODUCTION 1
2 THEORETICAL BACKGROUND ON INTERACTIONS O F AQUEOUS SYSTEMS 5
2.1 GENERAL CONSIDERATIONS ABOUT HYDROGEN BONDS 5
2.2 GENERALIZABLE POTENTIALS DESCRIBING MOLECULAR INTERACTIONS 6
2.2.1 PRELIMINARY CONSIDERATIONS 8
2.2.2 EXAMPLES FROM THE LITERATURE 10
2.2.2.1 THE LENNARD-JONES POTENTIAL 10
2.2.2.2 THE MIE POTENTIAL 11
2.2.2.3 A GENERAL EXPANSION IN TERMS O F POWERS O F (1/R) 12
2.2.2.4 THE MORSE POTENTIAL S 13
2.2.2.5 THE MODIFIED BUCKINGHAM EXPONENTIAL-6 POTENTIAL 13
2.2.3 GENERALIZED F O R M S O F SCALED POTENTIALS 14
2;2.3.1 A GENERALIZED 3-PARAMETER LJ-POTENTAL 15
2.2.3.2 A GENERALIZED 5-PARAMETER MIE POTENTIAL 17
2.2.3.3 TWO NEW 4-PARAMETER EXTENSIONS O F THE MORSE POTENTIAL . . 18
2.2.3.4 A 4-PARAMETER GENERALIZED MODIFIED BUCKINGHAM 6-EXPONENTIAL 21
2.2.4 SUMMARY 24
2.3 APPLICATION O F GENERALIZABLE POTENTIALS TO M+ * H2O AND X - * H2O
28
2.3.1 DETAILS O F THE ELECTRONIC STRUCTURE CALCULATIONS AND ATTING
PROCEDURE . . 28
2.3.2 SCALED MEPS IN TERMS O F DIMENSIONLESS COORDINATES 30
2.3.2.1 HALIDE-WATER INTERACTIONS 30
2.3.2.2 ALKALI-METAL-WATER INTERACTIONS . . . . 36
2.3.3 SCALED HARMONIC FREQUENCIES AND ANHARMONICITIES O F THE X ~ ( H 2
0 ) SERIES 4 0
2.3.3.1 ION-WATER "BREATHING" VIBRATIONS 41
2.3.3.2 HYDROGEN BONDED O H VIBRATIONS 4 3
2.3.4 CONCLUSIONS 4 5
I I I
HTTP://D-NB.INFO/1022045628
IMAGE 2
CONTENTS
3 MONOHYDRATES AND SMALL CLUSTERS 49
3.1 CN~ * H2O - H BOND DYNAMICS O F A MONOHYDRATE 50
3.1.1 PHOTOELECTRON SPECTROSCOPY RESULTS 50
3.1.2 THEORETICAL MODELLING O F CN * H2O 52
4 AQUEOUS SALT HYDRATES - TIME-RESOLVED SPECTROSCOPY ON CONFINED BULK
SYSTEMS 61
4.1 EXPERIMENTAL SETUP 65
4.1.1 IR-PULSE GENERATION WITH OPTICAL PARAMETRIC OSCILLATORS AND
AMPLIFIERS 65
4.1.2 THE MEASUREMENT SETUP 69
4.1.3 SAMPLE PREPARATION 70
4.2 INTERACTION O F OH GROUPS WITH MID-IR PULSES 71
4.3 AQUEOUS SALT HYDRATES - A BRIEF OVERVIEW 75
4.4 THERMODYNAMICAL PROPERTIES O F HYDRATES 7 6
4.4.1 AN EMPIRICAL RULE FOR THE FORMATION O F HYDRATES 7 6
4.4.2 SUPERHEATING O F LITHIUM NITRATE TRIHYDRATE 84
4.4.2.1 CRYSTAL STRUCTURE AND ABSORPTION SPECTRUM 84
4.4.2.2 CALIBRATION O F THE SPECTRAL THERMOMETER 86
4.4.2.3 EVIDENCE FOR SUPERHEATING O F LITHIUM NITRATE TRIHYDRATE . . 9 0
4.5 TIME-RESOLVED MID-IR SPECTROSCOPY ON HYDRATES 94
4.5.1 POLYCRYSTALLINE SAMPLES - SEPARABILITY O F DIFFERENT PHASES 95
4.5.2 NACI0 4 * HDO 100
4.5.3 N A C L ( H D O ) 2 104
4.5.4 THREE TYPES O F HYDROGEN BOND IN LINOSS * (HDO + 2D2O) 109
4.5.4.1 PUMP-PROBE MEASUREMENTS ON L1NO3 * (HDO + 2D2O) . . . 109
4.5.4.2 MECHANISM FOR INHOMOGENEOUS BROADENING O F THE BIFURCATED
PEAK 114
5 SUMMARY & OUTLOOK 119
REFERENCES 123 |
| any_adam_object | 1 |
| author | Werhahn, Jasper C. |
| author_facet | Werhahn, Jasper C. |
| author_role | aut |
| author_sort | Werhahn, Jasper C. |
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| building | Verbundindex |
| bvnumber | BV040159690 |
| classification_rvk | UR 2900 VE 6350 |
| classification_tum | CHE 134d CHE 138d |
| ctrlnum | (OCoLC)796252089 (DE-599)DNB1022045628 |
| dewey-full | 541.226 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 541 - Physical chemistry |
| dewey-raw | 541.226 |
| dewey-search | 541.226 |
| dewey-sort | 3541.226 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie Physik Chemie |
| edition | 1. Aufl. |
| format | Thesis Book |
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| indexdate | 2024-07-21T00:33:49Z |
| institution | BVB |
| isbn | 9783843904346 |
| language | English |
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| spelling | Werhahn, Jasper C. Verfasser aut Theoretical & experimental investigations of hydrogen bonded systems from cluster to bulk Jasper C. Werhahn Theoretical and experimental investigations of hydrogen bonded systems from cluster to bulk 1. Aufl. München Verl. Dr. Hut 2012 IV, 144 S. Ill., zahlr. graph. Darst. 210 mm x 148 mm, 243 g txt rdacontent n rdamedia nc rdacarrier Physik Zugl.: München, Techn. Univ., Diss., 2012 Wasserstoffbrückenbindung (DE-588)4064787-0 gnd rswk-swf Wassermolekül (DE-588)4189233-1 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Wassermolekül (DE-588)4189233-1 s Wasserstoffbrückenbindung (DE-588)4064787-0 s DE-604 X:MVB text/html http://deposit.dnb.de/cgi-bin/dokserv?id=4027431&prov=M&dok_var=1&dok_ext=htm Inhaltstext DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025016256&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Werhahn, Jasper C. Theoretical & experimental investigations of hydrogen bonded systems from cluster to bulk Wasserstoffbrückenbindung (DE-588)4064787-0 gnd Wassermolekül (DE-588)4189233-1 gnd |
| subject_GND | (DE-588)4064787-0 (DE-588)4189233-1 (DE-588)4113937-9 |
| title | Theoretical & experimental investigations of hydrogen bonded systems from cluster to bulk |
| title_alt | Theoretical and experimental investigations of hydrogen bonded systems from cluster to bulk |
| title_auth | Theoretical & experimental investigations of hydrogen bonded systems from cluster to bulk |
| title_exact_search | Theoretical & experimental investigations of hydrogen bonded systems from cluster to bulk |
| title_full | Theoretical & experimental investigations of hydrogen bonded systems from cluster to bulk Jasper C. Werhahn |
| title_fullStr | Theoretical & experimental investigations of hydrogen bonded systems from cluster to bulk Jasper C. Werhahn |
| title_full_unstemmed | Theoretical & experimental investigations of hydrogen bonded systems from cluster to bulk Jasper C. Werhahn |
| title_short | Theoretical & experimental investigations of hydrogen bonded systems from cluster to bulk |
| title_sort | theoretical experimental investigations of hydrogen bonded systems from cluster to bulk |
| topic | Wasserstoffbrückenbindung (DE-588)4064787-0 gnd Wassermolekül (DE-588)4189233-1 gnd |
| topic_facet | Wasserstoffbrückenbindung Wassermolekül Hochschulschrift |
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