Alternant molecular orbital method:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Philadelphia [u.a.]
Saunders
1967
|
| Schriftenreihe: | Studies in physics and chemistry
4 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XIII, 246 S. |
Internformat
MARC
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| 100 | 1 | |a Pauncz, Ruben |e Verfasser |4 aut | |
| 245 | 1 | 0 | |a Alternant molecular orbital method |c Ruben Pauncz |
| 264 | 1 | |a Philadelphia [u.a.] |b Saunders |c 1967 | |
| 300 | |a XIII, 246 S. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 490 | 1 | |a Studies in physics and chemistry |v 4 | |
| 650 | 7 | |a Eigenfuncties |2 gtt | |
| 650 | 7 | |a Elektronenbanen |2 gtt | |
| 650 | 7 | |a Orbitales moléculaires |2 ram | |
| 650 | 4 | |a Molecular orbitals | |
| 650 | 0 | 7 | |a AMO-Methode |0 (DE-588)4142239-9 |2 gnd |9 rswk-swf |
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Datensatz im Suchindex
| _version_ | 1804116365796179968 |
|---|---|
| adam_text | Titel: Alternant molecular orbital method
Autor: Pauncz, Ruben
Jahr: 1967
TABLE
OF
CONTENTS
CHAPTER
I
INTRODUCTION..............................
I
1-1
The
Independent
Particle
Model...............
1
1-
2
Extensions
of
the
Independent
Model...........
5
CHAPTER
2
CONSTRUCTION
OF
SPIN
EIGENFUNCTIONS...........................
II
2-
1
Spin
Operators...............................
11
2-2
Spin
Eigenfunctions
by
the
Genealogical
Construc¬
tion
........................................
14
2-3
Relation
to
the
Representation
of
the
Symmetric
Group......................................
19
2-4
Projection
Operator
Method
..................
22
2-5
Alternative
Construction
of
Projected
Functions.
.
.
31
2-
6
Relation
of
the
Projected
Function
to
the
Branching
Diagram....................................
34
CHAPTER
3
THE
ALTERNANT
MOLECULAR
ORBITAL
METHOD......................................
38
3-
1
Different
Orbitals
for
Different
Spins
Method
....
38
3-2
Derivation
of
the
Energy
Expression
............
40
3-3
The
Alternant
Molecular
Orbital
Wave
Function
.
46
3-4
Normalization
Integral........................
50
3-5
The
One-Electron
Energy.....................
52
3-6
Two-Electron
Energy
Expression...............
56
3-7
Energy
Expression
for
the
One-Parameter
Case
...
66
xi
xii
/
TABLE
OF
CONTENTS
CHAPTER
4
GENERAL
RELATIONSHIPS
IN
THE
AMO
METHOD......................................
71
4-1
Behavior
of
the
One-Electron
and
Two-Electron
Energy
Curves...............................
71
4-2
Factorization
of
the
Normalization
Integral......
73
4-3
Relation
to
the
Unprojected
Determinant........
77
4-4
Relation
to
the
Configuration
Interaction
Method
81
4-5
The
State
with
the
Highest
Multiplicity.........
86
4-6
The
Energy
for
the
Limiting
Values
of
the
Param¬
eters
........................................
88
4-7
Derivative
of
the
Energy
for
the
Limiting
Value
X
=
1.......................................
90
4-8
Alternative
Way
of
Constructing
Alternant
Molec¬
ular
Orbitals.................................
93
4-9
Excited
States................................
95
CHAPTER
5
APPLICATION
OF
THE
AMO
METHOD
TO
CYCLIC
SYSTEMS........................
97
5-1
Molecular
Orbitals
for
Cyclic
Systems...........
97
5-2
Symmetry
Considerations......................
99
5-3
Approximations
in
the
Evaluation
of
the
Integrals
102
5-4
The
Use
of
the
Cyclic
Symmetry
in
the
Evaluation
of
the
Matrix
Elements........................
103
5-5
Energy
Expression—One-Parameter
Method.....
107
5-6
Limiting
Case
of
Large
N
.....................
Ill
5-7
Numerical
Results
for
the
Singlet
and
Triplet
States
112
5-8
The
Use
of
the
Many-Parameter
Method........
114
5-9
Application
to
Benzene;
States
with
Various
Multiplicities................................
118
5-10
Application
to
a
Ring
of
Six
Hydrogen
Atoms
....
122
CHAPTER
6
DENSITY
MATRIX
ANALYSIS...............
125
6-1
Definition
of
Reduced
Density
Matrices.........
125
6-2
Orbital
Representation
of
the
Density
Matrices
...
127
6-3
The
Spinless
First-Order
Density
Matrix
in
the
AMO
Method...............................
129
6-4
Calculation
of
the
Dipole
Moment..............
132
6-5
Calculation
of
the
Spin
Density.................
133
TABLE
OF
CONTENTS
/
xiii
CHAPTER
7
APPLICATION
OF
THE
AMO
METHOD
TO
CONJUGATED
SYSTEMS................
139
7-1
Small
Systems
...............................
139
7-2
Medium
Systems.............................
145
7-
3
Non-Alternant
Systems........................
149
CHAPTER
8
IMPROVEMENTS
IN
THE
AMO
METHOD
.
163
8-
1
The
Choice
of
Molecular
Orbitals..............
163
8-
2
The
Problem
of
Spin
Degeneracy...............
167
CHAPTER
9
APPLICATION
OF
THE
AMO
METHOD
TO
THE
THEORY
OF
THE
SOLID
STATE.....
172
9-
1
Band
Theory
of
Solids
........................
173
9-2
Alternant
Structures,
AMO
Orbitals............
175
9-3
Application
of
the
AMO
Method
to
Solid
State
Theory.....................................
180
CHAPTER
10
THE
NON-PAIRED
SPATIAL
ORBITAL
METHOD.....................................
183
10-1
The
Valence-Bond
Method....................
183
10-2
The
Non-Paired
Spatial
Orbital
Method.........
187
10-3
Application
to
Systems
of
Medium
Size..........
206
APPENDICES..................................................
213
1.
The
Number
of
Spin
Functions....................
214
2.
Relation
between
the
Yamanouchi-Kotani
Represen¬
tation
and
Young’s
Orthogonal
Representation......
216
3.
The
Value
of
(7
0
in
the
Projected
Function..........
222
4.
The
Independent
Projected
Spin
Functions..........
223
5.
Relation
between
the
Projection
Operator
and
Young
Operator.......................................
227
6.
Evaluation
of
Y
0
for
Cyclic
Systems................
229
7.
Evaluation
of
Y
i
for
Large
Cyclic
Systems...........
232
8.
Calculation
of
the
Spin
Density....................
234
REFERENCES..................................................
239
INDEX
243
|
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| author | Pauncz, Ruben |
| author_facet | Pauncz, Ruben |
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| dewey-full | 541/.28 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 541 - Physical chemistry |
| dewey-raw | 541/.28 |
| dewey-search | 541/.28 |
| dewey-sort | 3541 228 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie Physik Chemie |
| format | Book |
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| id | DE-604.BV001927012 |
| illustrated | Not Illustrated |
| indexdate | 2024-07-09T15:37:21Z |
| institution | BVB |
| language | English |
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| oclc_num | 747100 |
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| owner | DE-355 DE-BY-UBR DE-29T DE-83 DE-11 DE-188 |
| owner_facet | DE-355 DE-BY-UBR DE-29T DE-83 DE-11 DE-188 |
| physical | XIII, 246 S. |
| psigel | TUB-nveb HUB-ZB011201012 |
| publishDate | 1967 |
| publishDateSearch | 1967 |
| publishDateSort | 1967 |
| publisher | Saunders |
| record_format | marc |
| series | Studies in physics and chemistry |
| series2 | Studies in physics and chemistry |
| spelling | Pauncz, Ruben Verfasser aut Alternant molecular orbital method Ruben Pauncz Philadelphia [u.a.] Saunders 1967 XIII, 246 S. txt rdacontent n rdamedia nc rdacarrier Studies in physics and chemistry 4 Eigenfuncties gtt Elektronenbanen gtt Orbitales moléculaires ram Molecular orbitals AMO-Methode (DE-588)4142239-9 gnd rswk-swf AMO-Methode (DE-588)4142239-9 s DE-604 Studies in physics and chemistry 4 (DE-604)BV001888667 4 HBZ Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=001255795&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Pauncz, Ruben Alternant molecular orbital method Studies in physics and chemistry Eigenfuncties gtt Elektronenbanen gtt Orbitales moléculaires ram Molecular orbitals AMO-Methode (DE-588)4142239-9 gnd |
| subject_GND | (DE-588)4142239-9 |
| title | Alternant molecular orbital method |
| title_auth | Alternant molecular orbital method |
| title_exact_search | Alternant molecular orbital method |
| title_full | Alternant molecular orbital method Ruben Pauncz |
| title_fullStr | Alternant molecular orbital method Ruben Pauncz |
| title_full_unstemmed | Alternant molecular orbital method Ruben Pauncz |
| title_short | Alternant molecular orbital method |
| title_sort | alternant molecular orbital method |
| topic | Eigenfuncties gtt Elektronenbanen gtt Orbitales moléculaires ram Molecular orbitals AMO-Methode (DE-588)4142239-9 gnd |
| topic_facet | Eigenfuncties Elektronenbanen Orbitales moléculaires Molecular orbitals AMO-Methode |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=001255795&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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