Mathematica computer programs for physical chemistry:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
New York [u.a.]
Springer
1998
|
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | IX, 246 S. graph. Darst. 1 CD-ROM (12 cm) |
| ISBN: | 0387983376 |
Internformat
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| 100 | 1 | |a Cropper, William H. |e Verfasser |4 aut | |
| 245 | 1 | 0 | |a Mathematica computer programs for physical chemistry |c William H. Cropper |
| 264 | 1 | |a New York [u.a.] |b Springer |c 1998 | |
| 300 | |a IX, 246 S. |b graph. Darst. |e 1 CD-ROM (12 cm) | ||
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Datensatz im Suchindex
| _version_ | 1804126575180906496 |
|---|---|
| adam_text | IMAGE 1
WILLIAM H. CROPPER
MATHEMATICA
COMPUTER PROGRAMS FOR PHYSICAL CHEMISTRY
WITH 11 ILLUSTRATIONS AND A CD-ROM
W SPRINGER
IMAGE 2
CONTENTS
PREFACE V
HOW TO RUN THE PROGRAMS XI
1. PRELIMINARIES 1
1.1 UNCERTAINTIES AND UNITS: E R R OR (*) 1
1.2 GAS LAWS: ANDERKO, BEATTIE, KEENANL, PENGL, VIRIALL, VIRIAL2, WAALS
2
1.3 DATA FITTING 8
1.4 EXERCISES 11
2. CHEMICAL THERMODYNAMICS IN THEORY 14
2.1 AT HIGH TEMPERATURES: D E L T A G L, D E L T A G 2, D E L T A G3 ...
15
2.2 AT HIGH TEMPERATURES AND HIGH PRESSURES: G P L O T, H P L O T,
KEENAN2, PENG2, PENG3, S P L O T, Z P L OT 18
2.3 CALORIMETRIC ENTROPIES: DEBYE, E N T R O PY 22
2.4 PARTIAL MOLAR QUANTITIES: RHO 23
2.5 CHEMICAL POTENTIAL THEORY 25
2.6 IDEAL SOLUTIONS: HENRY, R A O U LT 26
2.7 NONIDEAL SOLUTIONS: P I T Z E R, V A N L A AR 28
2.8 CHEMICAL EQUILIBRIUM THEORY: G I B B S, V A N T H OF F 31
2.9 EXERCISES 33
3. CHEMICAL THERMODYNAMICS IN USE 43
3.1 GEOCHEMICAL THERMODYNAMICS: P O W E LL 43
3.2 ORDINARY EQUILIBRIUM CALCULATIONS: A C E T A T E, COAL, HABER,
NA2CO3, T C U R VE 46
3.3 BIOCHEMICAL THERMODYNAMICS: A T P L, ATP2, BIOCHEM, G P R O F I LE
57
3.4 EXERCISES 63
*ITEMS IN MONO TYPE ARE PROGRAM NAMES.
VII
IMAGE 3
VIII CONTENTS
4. QUANTUM THEORY 69
4.1 SCHROEDINGER EQUATIONS 69
4.2 THE SCHROEDINGER EQUATION SOLVED: S C H R O E D L, S C H R O E D 2, S
C H R O E D 3, W E LL 73
4.3 ORBITALS: A O R B I T A L, D U A L I T Y, M O R B I T AL 76
4.4 MOLECULAR MECHANICS 77
4.5 ENERGY LEVELS: ABE, MORSE, ROL, RO2, R O V I L, V I E LL ... 77
4.6 THE HARTEE-FOCK EQUATION 82
4.7 MATRIX EQUATIONS: H A R T R * *, H U E C K EL 82
4.8 EXERCISES 85
5. SPECTROSCOPY 91
5.1 ROTATIONAL SPECTROSCOPY: RO3 91
5.2 ROTATIONAL-VIBRATIONAL SPECTROSCOPY: P E A K S, ROVI2, SYMTOPL,
SYMTOP2 92
5.3 VIBRATIONAL-ELECTRONIC SPECTROSCOPY: V I E L2 96
5.4 ROTATIONAL-VIBRATIONAL-ELECTRONIC SPECTROSCOPY: R O V I EL 97 5.5
MAGNETIC RESONANCE SPECTROSCOPY: E S R, NMR, 2DNMR 97
5.6 FOURIER-TRANSFORM METHODS: IR F T, NMR FT 100
5.7 EXERCISES 101
6. SOLIDS, LIQUIDS, AND SURFACES 107
6.1 X-RAY CRYSTALLOGRAPHY: P A T T E R S N, POWDER, X R A Y L, XRAY2,
*****, XRAY4 107
6.2 ELECTRON DIFFRACTION IN GASES: E L E C D I FF I LL
6.3 SEMICONDUCTORS: FERMI 112
6.4 MOLECULAR DYNAMICS SIMULATIONS OF LIQUIDS: MDL, MD2, MD3 (QUICKBASIC
PROGRAMS) 113
6.5 MONTE CARLO SIMULATIONS OF LIQUIDS: MCI, MC2 (QUICKBASIC PROGRAMS)
114
6.6 ELECTRICAL PROPERTIES OF SOLID SURFACES: GOUYL, GOUY2, GOUY3 115
6.7 SURFACE CRYSTALLOGRAPHY: LEED 116
6.8 EXERCISES 118
7. MACROMOLECULES 123
7.1 RANDOM COILS: C O I L L, C O I L 2, C O I L3 123
7.2 MACROMOLECULES AS HYDRODYNAMIC PARTICLES 126
7.3 DIFFUSION: P E R R I N L, P E R R I N2 128
7.4 VISCOMETRY: SIMHAL, SIMHA2 131
7.5 MACROMOLECULES AS LIGHT-SCATTERING PARTICLES: Z IMM 132
7.6 EXERCISES 135
8. STATISTICAL THERMODYNAMICS 139
8.1 GENERAL METHODS: M I X I NG 139
8.2 PARTITION FUNCTIONS: Z E L E E, Z R O T, ZVIB 142
IMAGE 4
CONTENTS IX
8.3 PARTITION-FUNCTION THERMODYNAMICS: S T A T C A LC 147
8.4 REFINEMENTS: CHASE 149
8.5 STATISTICAL CHEMICAL THERMODYNAMICS: ST AT * 151
8.6 NUCLEAR-SPIN STATISTICS: CPD2, CPH2, CPHD, S T A T G, S&MUD2,
S&MUH2, S&MUHD 152
8.7 EXERCISES 155
9. PHYSICAL KINETICS 158
9.1 MAXWELL S DISTRIBUTION FUNCTION: M A X W E L L L, MAXWELL2 .. 158
9.2 MOLECULAR COLLISIONS: C O L L I DE 159
9.3 DIFFUSION: D I F F U S E L, D I F F U S E2 162
9.4 IONS IN MOTION: LAMBDA, ONSAGER 163
9.5 EXERCISES 167
10. CHEMICAL KINETICS IN USE 171
10.1 CHEMICAL KINETICS: CHEMKIN, XSS 171
10.2 COMPLEX REACTION SYSTEMS: BRANCH, C A T C Y C L E, C Y C L E, KREBS
174
10.3 POLYMERIZATION KINETICS: CHAIN, ST EP 177
10.4 BIOLOGICAL KINETICS: B I O K IN 180
10.5 BIOPHYSICAL KINETICS: HODGKIN, K G A T I N G, N A G A T I NG 183
10.6 EXERCISES 185
11. CHEMICAL KINETICS IN THEORY 192
11.1 REACTIONS IN BEAMS: NEWTON 193
11.2 POTENTIAL ENERGY SURFACES: LEPS 196
11.3 ACTIVATED-COMPLEX THEORY: E Y R I N G L, E Y R I N G2 198
11.4 UNIMOLECULAR REACTIONS: BEYER, RRKM, W H I T T EN 199
11.5 OSCILLATING REACTIONS: B R U S S E L S, C U B E C A T, C U B I C T
K O, L I M C Y C L E, OREGON, THERMKIN 201
11.6 ELECTRODE KINETICS: B U T L E R, DME, RDE 206
11.7 STOCHASTIC KINETICS: S T O K IN 211
11.8 EXERCISES 213
APPENDIXES A. A LIST OF THE PROGRAM AND DATA FILES ON THE DISK 221
B. MATHEMATICA AND PHYSICAL CHEMISTRY 229
* REFERENCES 237
INDEX 241
|
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| dewey-ones | 541 - Physical chemistry |
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| dewey-search | 541.3/0285/53 |
| dewey-sort | 3541.3 3285 253 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie Informatik |
| format | Book |
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| illustrated | Illustrated |
| indexdate | 2024-07-09T18:19:38Z |
| institution | BVB |
| isbn | 0387983376 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-008107059 |
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| owner | DE-355 DE-BY-UBR DE-634 DE-83 DE-11 |
| owner_facet | DE-355 DE-BY-UBR DE-634 DE-83 DE-11 |
| physical | IX, 246 S. graph. Darst. 1 CD-ROM (12 cm) |
| publishDate | 1998 |
| publishDateSearch | 1998 |
| publishDateSort | 1998 |
| publisher | Springer |
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| spelling | Cropper, William H. Verfasser aut Mathematica computer programs for physical chemistry William H. Cropper New York [u.a.] Springer 1998 IX, 246 S. graph. Darst. 1 CD-ROM (12 cm) txt rdacontent n rdamedia nc rdacarrier Chimie physique et théorique - Logiciels ram Chemistry, Physical and theoretical Computer programs Mathematica Programm (DE-588)4268208-3 gnd rswk-swf Physikalische Chemie (DE-588)4045959-7 gnd rswk-swf Mathematica Programm (DE-588)4268208-3 s Physikalische Chemie (DE-588)4045959-7 s DE-604 GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=008107059&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Cropper, William H. Mathematica computer programs for physical chemistry Chimie physique et théorique - Logiciels ram Chemistry, Physical and theoretical Computer programs Mathematica Programm (DE-588)4268208-3 gnd Physikalische Chemie (DE-588)4045959-7 gnd |
| subject_GND | (DE-588)4268208-3 (DE-588)4045959-7 |
| title | Mathematica computer programs for physical chemistry |
| title_auth | Mathematica computer programs for physical chemistry |
| title_exact_search | Mathematica computer programs for physical chemistry |
| title_full | Mathematica computer programs for physical chemistry William H. Cropper |
| title_fullStr | Mathematica computer programs for physical chemistry William H. Cropper |
| title_full_unstemmed | Mathematica computer programs for physical chemistry William H. Cropper |
| title_short | Mathematica computer programs for physical chemistry |
| title_sort | mathematica computer programs for physical chemistry |
| topic | Chimie physique et théorique - Logiciels ram Chemistry, Physical and theoretical Computer programs Mathematica Programm (DE-588)4268208-3 gnd Physikalische Chemie (DE-588)4045959-7 gnd |
| topic_facet | Chimie physique et théorique - Logiciels Chemistry, Physical and theoretical Computer programs Mathematica Programm Physikalische Chemie |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=008107059&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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