Theory and methods of calculation of molecular spectra:
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Book |
| Language: | English Russian |
| Published: |
Chichester u.a.
Wiley
1988
|
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Physical Description: | XVII, 636 S. graph. Darst. |
| ISBN: | 0471918822 |
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Record in the Search Index
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| adam_text | IMAGE 1
THEORY AND METHODS OF
CALCULATION OF MOLECULAR SPECTRA
L. A. GRIBOV
VI VERNADSKY INSTITUTE OF GEOCHEMISTRY AND ANALYTICAL CHEMISTRY, USSR
ACADEMY OF SCIENCES, MOSCOW
W. J. ORVILLE-THOMAS
DEPARTMENT OF CHEMISTRY AND APPLIED CHEMISTRY UNIVERSITY OF SALFORD
JOHN WILEY & SONS
CHICHESTER * NEW YORK * BRISBANE * TORONTO * SINGAPORE
IMAGE 2
CONTENTS
PREFACE IX
INTRODUCTION XIII
CHAPTER 1 GENERAL PROBLEMS OF METHODOLOGY OF SPECTRUM ANALYSIS OF
COMPLEX MOLECULES I
CHAPTER 2 GENERAL PRINCIPLES OF CALCULATING THE ELECTRONIC AND VIBRATION
ENERGY LEVELS IN POLYATOMIC MOLECULES 13
2.1 SEPARATING ELECTRONIC AND NUCLEAR MOTIONS AND THE ADIABATIC
APPROXIMATION 13
2.2 THE FRANCK-CONDON PRINCIPLE 24
2.3 TYPES OF ELECTRONIC SPECTRA AND SOME IMPORTANT PATTERNS. . . 32 2.4
SYMMETRY OF WAVE FUNCTIONS AND SELECTION RULES BY SYMMETRY 37 2.5
SOLVING THE NON-ADIABATIC VIBRONIC PROBLEM 38
2.6 THE HERTZBERG-TELLER APPROXIMATION 42
2.7 ALGORITHM FOR SOLVING THE VIBRONIC PROBLEM 44
CHAPTER 3 NON-INTERACTING ELECTRON APPROXIMATION 52
3.1 THE VARIATIONAL METHOD FOR SOLVING SCHROEDINGER S EQUATION 52 3.2
THE APPROXIMATION OF NON-INTERACTING ELECTRONS 58
CHAPTER 4 GENERAL SOLUTION OF THE POLYELECTRONIC PROBLEM 71 4.1 THE
METHOD OF CONFIGURATION INTERACTION 71
4.2 SPIN-DEGENERACY MULTIPLETS 77
4.3 THE MATRIX METHOD OF CONSTRUCTING SPIN MULTIPLETS 81
4.4 THE SELF-CONSISTENT FIELD METHOD 92
4.5 APPROXIMATE EXPRESSIONS FOR THE MATRIX ELEMENTS OF THE HARTREE- FOCK
OPERATOR 101
4.6 EXPRESSIONS FOR THE MATRIX ELEMENTS OF DIPOLE TRANSITIONS . . 105
4.7 USE OF OVERCOMPLETE BASIS SETS 108
CHAPTER 5 THE SYMMETRIES OF MOLECULAR ORBITALS AND NORMAL CO- ORDINATES
ILL
5.1 THE SYMMETRY ELEMENTS OF POLYATOMIC MOLECULES I LL
5.2 SYMMETRICIZED LINEARLY COMBINED ATOMIC ORBITALS: HYBRIDIZATION 115
V
IMAGE 3
VI
5.3 THE CONSTRUCTION OF MOLECULAR ORBITALS OF SYMMETRY AND SYMME- TRY
CO-ORDINATES 127
CHAPTER 6 SEPARATION OF MOTIONS OF NUCLEI OF POLYATOMIC MOLECULES:
EQUATION FOR VIBRATIONS 159
6.1 SEPARATION OF TYPES OF NUCLEAR MOTIONS IN POLYATOMICS . .. 159
6.2 DERIVATION OF AN EXPRESSION FOR THE KINETIC ENERGY O P E R A T OR IN
THE THEORY OF VIBRATION OF POLYATOMIC MOLECULES 164
CHAPTER 7 SOLVING THE VIBRATIONAL PROBLEM IN THE HARMONIC APPROXIMATION
175
7.1 THE HARMONIC APPROXIMATION 175
7.2 DESCRIPTION OF A MOLECULE S CONFIGURATION AT DIFFERENT VIBRATIONAL
LEVELS 182
7.3 CALCULATING THE MEAN SQUARE AMPLITUDES OF THE VIBRATIONAL CO-
ORDINATES 191
7.4 CALCULATING PARTIAL DERIVATIVES OF VIBRATION FREQUENCIES WITH
RESPECT TO A MOLECULE S PARAMETERS 193
7.5 RELATIONSHIPS BETWEEN THE SQUARES OF VIBRATIONAL FREQUENCIES IN
ISOTOPIC MOLECULES 198
7.6 THE USE OF DEPENDENT CO-ORDINATES 207
CHAPTER 8 COMPUTATION OF MATRICES OF TRANSITION TO CURVILINEAR CO-
ORDINATES AND OF KINEMATIC COEFFICIENTS 217
8.1 NATURAL VIBRATIONAL CO-ORDINATES AND CLASSIFICATION OF VIBRATIONS
217 8.2 CLASSIFICATION OF MOLECULAR VIBRATIONS . . . _. 222
8.3 DERIVATION OF FORMULAE FOR ELEMENTS OF MATRIX B 224
8.4 DERIVATION OF EXPRESSIONS FOR NON-PLANAR CO-ORDINATES. . . . 230 8.5
CO-ORDINATES SUITABLE FOR SPECIFYING THE VIBRATIONS OF LIGANDS IN THE
PROXIMITY OF HEAVY COMPLEXING ATOMS 236
8.6 PROPERTIES ELEMENT OF THE MATRIX OF KINEMATIC COEFFICIENTS . . 237
8.7 STANDARD FORMULAE FOR KINEMATIC COEFFICIENTS 240
8.8 EXPRESSION FOR THE DISPLACEMENTS OF ATOMS FROM THE EQUILIBRIUM
POSITIONS THROUGH THE NATURAL CO-ORDINATES 242
8.9 EXPRESSION FOR DERIVATIVES OF BOND VECTORS WITH RESPECT TO THE
VIBRATIONAL CO-ORDINATES 244
1 CHAPTER 9 THE POTENTIAL FUNCTION OF A POLYATOMIC MOLECULE AND ITS
PROPERTIES 247
9.1 AN ANALYTICAL FORM OF THE POTENTIAL FUNCTION 247
9.2 GENERAL PROPERTIES OF THE FORCE CONSTANTS OF A POLYATOMIC MOLECULE
253
9.3 THE QUANTUM THEORY OF FORCE CONSTANTS 258
9.4 CALCULATING THE FORCE CONSTANTS 267
IMAGE 4
VLL
9.5 EFFECTIVE ALGORITHM OF A QUANTUM-MECHANICAL SEARCH OF PARA- METER
VALUES OF THE POTENTIAL FUNCTION OF POLYATOMIC MOLECULES IN AN ARBITRARY
SYSTEM OF INTERNAL CO-ORDINATES 272
CHAPTER 10 SOLUTION OF THE PROBLEM FOR ANHARMONIC VIBRATIONS AND
VIBRATIONS WITH LARGE AMPLITUDES 279
10.1 GENERAL COMMENTS 279
10.2 THE VARIATIONAL METHOD FOR SOLVING ANHARMONIC PROBLEMS . . 283 10.3
EXAMPLES OF THE SOLUTIONS OF ANHARMONIC VIBRATIONAL PROBLEMS 288 10.4
USE OF VARIATIONAL METHOD FOR CALCULATION OF HIGHLY EXCITED VIBRATION
LEVELS OF POLYATOMIC MOLECULE ENERGY 303
10.5 AN ANHARMONIC ANALYSIS OF THE VIBRATIONS OF A-H AND A...H BONDS IN
ION-MOLECULAR AND INTERMOLECULAR H COMPLEXES OF HYDROXYL-CONTAINING
COMPOUNDS 308
10.6 INVESTIGATION OF THE EXCITED VIBRATIONAL STATE OF SMALL POLYATOMIC
MOLECULES 313
10.7 VARIATIONAL SOLVING OF THE PROBLEM OF ARBITRARY INTERNAL MOTIONS IN
POLYATOMIC MOLECULES: INTERNAL ROTATION 320
CHAPTER 11 THE THEORY OF INTENSITY IN THE INFRA-RED SPECTRA OF
POLYATOMIC MOLECULES 335
11.1 EXPRESSIONS OF THE DIPOLE TRANSITIONS FOJUMATRIX ELEMENTS . . 335
11.2 THE VALENCE-OPTICAL SCHEME 340
11.3 GENERAL FORMULA FOR (5|I/3QJ)O 356
11.4 THE SYMMETRY OF MOLECULES AND THE SELECTION RULES WITH RESPECT TO
SYMMETRY * * * -*63
11.5 ADDITIONAL RELATIONSHIPS BETWEEN THE CO-ORDINATES 367
11.6 EXAMPLES OF COMPILING GENERAL FORMULAE FOR (S/I/SQIJO . . . 368
11.7 RELATIONSHIPS BETWEEN THE INTENSITIES OF ISOTOPICALLY SUBSTITUTED
MOLECULES 376
11.8 THE INTENSITY THEORY OF OVERTONE AND COMBINATION BANDS . . 378 11.9
THE VALENCE-OPTICAL THEORY OF BAND INTENSITIES IN INFRA-RED SPECTRA OF
MOLECULES WITH INTERNAL ROTATIONS 392
11.10 THE VALENCE-OPTICAL THEORY OF INTENSITIES IN THE INFRA-RED SPECTRA
OF MOLECULAR IONS 398
CHAPTER 12 CHARACTERISTIC VIBRATIONS OF POLYATOMIC MOLECULES . .. 401
12.1 GENERAL PRINCIPLES 401
12.2 THE THEORY OF CHARACTERISTIC INTENSITIES AND POLARIZATIONS IN
INFRA- RED SPECTRA 410
12.3 THE INTENSITIES OF INFRA-RED ABSORPTION BANDS OF A POLYATOMIC
MOLECULE THAT CONTAINS SEVERAL IDENTICAL GROUPS 417
12.4 CHARACTERISTIC INTENSITIES AND POLARIZATIONS FOR PRIMARY OVERTONES
AND COMBINATION BANDS 420
IMAGE 5
V L LL
12.5 T HE D E P E N D E N CE OF T HE O V E R T O NE A ND C O M B I N A T
I ON B A ND I N T E N S-
ITIES ON T HE N U M B ER OF I D E N T I C AL G R O U PS IN A M O L E C U
L E . . .. 4 23
12.6 C H A R A C T E R I S T IC E L E C T R O N IC T R A N S I T I O NS
4 25
CHAPTER 13 SOLUTIONS OF INVERSE SPECTRAL PROBLEMS 429
13.1 GENERAL ASPECTS 429
13.2 SYMBOLIC LOGIC METHODS FOR SPECTROCHEMICAL INVESTIGATIONS . . 435
13.3 MATHEMATICAL FORMULATION OF THE INVERSE SPECTRAL PROBLEM FOR
CONTINUOUS (FUNCTIONAL) MODELS 465
13.4 THE INVERSE ELECTRO-OPTICAL PROBLEM 477
CHAPTER 14 METHODS OF CALCULATION OF VIBRONIC SPECTRA OF POLYATOMIC
MOLECULES 495
14.1 THE CALCULATION OF MATRIX ELEMENTS 495
14.2 SPECTRAL DISTRIBUTION CURVES OF ABSORPTION COEFFICIENTS. . . . 519
14.3 CALCULATION OF THE ELECTRONIC SPECTRA OF POLYATOMIC MOLECULES
TAKING INTO ACCOUNT VIBRATIONAL ANHARMONICITY AND INTERNAL ROTATION 537
14.4 DETERMINATION OF POTENTIAL SURFACE PARAMETERS OF EXCITED STATES FOR
SMALL CHANGES IN THE LATTER COMPARED WITH THE GROUND STATES 540 14.5 THE
VALENCE-OPTICAL THEORY OF INTENSITIES IN THE VIBRONIC SPECTRA OF
POLYATOMIC MOLECULES 544
14.6 TRANSITIONS BETWEEN VERY DIFFERENT STATES OF POLYATOMIC MOLECULES
554
CHAPTER 15 THEORY OF INTENSITIES IN THE RAMAN SPECTRA OF POLYATOMIC
MOLECULES 563
15.1 GENERAL PROBLEMS AND THE CONSTRUCTION OF THE PARAMETRIC THEORY 563
15.2 GENERAL FORMULAE FOR THE INTENSITY AND DEPOLARIZATION OF A RAMAN
LINE 570
15.3 THE VALENCE-OPTICAL SCHEME AND THE FORMULAE FOR COMPONENTS OF A
POLARIZABILITY TENSOR S DERIVATIVE WITH RESPECT TO A NORMAL CO-ORDINATE
. . . . - . 574
15.4 PROPETIES OF-THE INTENSITIES AND DEGREE OF POLARIZATION OF THE
LINES IN RAMAN SPECTRA OF SYMMETRICAL MOLECULES 583
15.5 AN EXAMPLE OF CALCULATING THE COMPONENTS OF THE DERIVATIVE TENSOR
OF POLARIZABILITY: THE H 2 O MOLECULE 586
15.6 SOLUTION OF THE INVERSE SPECTRAL PROBLEM IN THE THEORY OF
INTENSITIES IN RAMAN^SPECTRA 590
APPENDIX BY B. K. NOVOSADOV METHODS FOR COMPUTING MATRIX ELEMENTS IN THE
THEORY OF ELECTRONIC SPECTRA OF POLYATOMIC MOLECULES 596
INDEX. 627
|
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| id | DE-604.BV001349475 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T15:27:38Z |
| institution | BVB |
| isbn | 0471918822 |
| language | English Russian |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-000814031 |
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| physical | XVII, 636 S. graph. Darst. |
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| publisher | Wiley |
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| spelling | Gribov, Lev A. Verfasser aut Theory and methods of calculation of molecular spectra L. A. Gribov ; W. J. Orville-Thomas Chichester u.a. Wiley 1988 XVII, 636 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Molécules - Spectre Molecular spectra Berechnung (DE-588)4120997-7 gnd rswk-swf Molekülspektrum (DE-588)4170379-0 gnd rswk-swf Molekülspektroskopie (DE-588)4128850-6 gnd rswk-swf Molekülspektroskopie (DE-588)4128850-6 s DE-604 Molekülspektrum (DE-588)4170379-0 s Berechnung (DE-588)4120997-7 s Orville-Thomas, William J. Verfasser aut HEBIS Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=000814031&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Gribov, Lev A. Orville-Thomas, William J. Theory and methods of calculation of molecular spectra Molécules - Spectre Molecular spectra Berechnung (DE-588)4120997-7 gnd Molekülspektrum (DE-588)4170379-0 gnd Molekülspektroskopie (DE-588)4128850-6 gnd |
| subject_GND | (DE-588)4120997-7 (DE-588)4170379-0 (DE-588)4128850-6 |
| title | Theory and methods of calculation of molecular spectra |
| title_auth | Theory and methods of calculation of molecular spectra |
| title_exact_search | Theory and methods of calculation of molecular spectra |
| title_full | Theory and methods of calculation of molecular spectra L. A. Gribov ; W. J. Orville-Thomas |
| title_fullStr | Theory and methods of calculation of molecular spectra L. A. Gribov ; W. J. Orville-Thomas |
| title_full_unstemmed | Theory and methods of calculation of molecular spectra L. A. Gribov ; W. J. Orville-Thomas |
| title_short | Theory and methods of calculation of molecular spectra |
| title_sort | theory and methods of calculation of molecular spectra |
| topic | Molécules - Spectre Molecular spectra Berechnung (DE-588)4120997-7 gnd Molekülspektrum (DE-588)4170379-0 gnd Molekülspektroskopie (DE-588)4128850-6 gnd |
| topic_facet | Molécules - Spectre Molecular spectra Berechnung Molekülspektrum Molekülspektroskopie |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=000814031&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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