Alternant molecular orbital method:
Saved in:
| Main Author: | |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Philadelphia [u.a.]
Saunders
1967
|
| Series: | Studies in physics and chemistry
4 |
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Physical Description: | XIII, 246 S. |
Staff View
MARC
| LEADER | 00000nam a2200000 cb4500 | ||
|---|---|---|---|
| 001 | BV001927012 | ||
| 003 | DE-604 | ||
| 005 | 20130826 | ||
| 007 | t | ||
| 008 | 890928s1967 |||| 00||| eng d | ||
| 035 | |a (OCoLC)747100 | ||
| 035 | |a (DE-599)BVBBV001927012 | ||
| 040 | |a DE-604 |b ger |e rakddb | ||
| 041 | 0 | |a eng | |
| 049 | |a DE-355 |a DE-29T |a DE-83 |a DE-11 |a DE-188 | ||
| 050 | 0 | |a QD461 | |
| 082 | 0 | |a 541/.28 | |
| 084 | |a UL 2000 |0 (DE-625)145822: |2 rvk | ||
| 084 | |a UM 3120 |0 (DE-625)145868: |2 rvk | ||
| 084 | |a VE 5600 |0 (DE-625)147117:253 |2 rvk | ||
| 084 | |a CHE 152f |2 stub | ||
| 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 |
| 689 | 0 | 0 | |a AMO-Methode |0 (DE-588)4142239-9 |D s |
| 689 | 0 | |5 DE-604 | |
| 830 | 0 | |a Studies in physics and chemistry |v 4 |w (DE-604)BV001888667 |9 4 | |
| 856 | 4 | 2 | |m HBZ Datenaustausch |q application/pdf |u 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 |3 Inhaltsverzeichnis |
| 940 | 1 | |q TUB-nveb | |
| 940 | 1 | |q HUB-ZB011201012 | |
| 999 | |a oai:aleph.bib-bvb.de:BVB01-001255795 | ||
Record in the Search Index
| _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
|
| any_adam_object | 1 |
| author | Pauncz, Ruben |
| author_facet | Pauncz, Ruben |
| author_role | aut |
| author_sort | Pauncz, Ruben |
| author_variant | r p rp |
| building | Verbundindex |
| bvnumber | BV001927012 |
| callnumber-first | Q - Science |
| callnumber-label | QD461 |
| callnumber-raw | QD461 |
| callnumber-search | QD461 |
| callnumber-sort | QD 3461 |
| callnumber-subject | QD - Chemistry |
| classification_rvk | UL 2000 UM 3120 VE 5600 |
| classification_tum | CHE 152f |
| ctrlnum | (OCoLC)747100 (DE-599)BVBBV001927012 |
| 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 |
| fullrecord | <?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01614nam a2200457 cb4500</leader><controlfield tag="001">BV001927012</controlfield><controlfield tag="003">DE-604</controlfield><controlfield tag="005">20130826 </controlfield><controlfield tag="007">t</controlfield><controlfield tag="008">890928s1967 |||| 00||| eng d</controlfield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(OCoLC)747100</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)BVBBV001927012</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-604</subfield><subfield code="b">ger</subfield><subfield code="e">rakddb</subfield></datafield><datafield tag="041" ind1="0" ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="049" ind1=" " ind2=" "><subfield code="a">DE-355</subfield><subfield code="a">DE-29T</subfield><subfield code="a">DE-83</subfield><subfield code="a">DE-11</subfield><subfield code="a">DE-188</subfield></datafield><datafield tag="050" ind1=" " ind2="0"><subfield code="a">QD461</subfield></datafield><datafield tag="082" ind1="0" ind2=" "><subfield code="a">541/.28</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">UL 2000</subfield><subfield code="0">(DE-625)145822:</subfield><subfield code="2">rvk</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">UM 3120</subfield><subfield code="0">(DE-625)145868:</subfield><subfield code="2">rvk</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">VE 5600</subfield><subfield code="0">(DE-625)147117:253</subfield><subfield code="2">rvk</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">CHE 152f</subfield><subfield code="2">stub</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Pauncz, Ruben</subfield><subfield code="e">Verfasser</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Alternant molecular orbital method</subfield><subfield code="c">Ruben Pauncz</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="a">Philadelphia [u.a.]</subfield><subfield code="b">Saunders</subfield><subfield code="c">1967</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="a">XIII, 246 S.</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="b">n</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="b">nc</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="490" ind1="1" ind2=" "><subfield code="a">Studies in physics and chemistry</subfield><subfield code="v">4</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Eigenfuncties</subfield><subfield code="2">gtt</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Elektronenbanen</subfield><subfield code="2">gtt</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Orbitales moléculaires</subfield><subfield code="2">ram</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Molecular orbitals</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">AMO-Methode</subfield><subfield code="0">(DE-588)4142239-9</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="689" ind1="0" ind2="0"><subfield code="a">AMO-Methode</subfield><subfield code="0">(DE-588)4142239-9</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2=" "><subfield code="5">DE-604</subfield></datafield><datafield tag="830" ind1=" " ind2="0"><subfield code="a">Studies in physics and chemistry</subfield><subfield code="v">4</subfield><subfield code="w">(DE-604)BV001888667</subfield><subfield code="9">4</subfield></datafield><datafield tag="856" ind1="4" ind2="2"><subfield code="m">HBZ Datenaustausch</subfield><subfield code="q">application/pdf</subfield><subfield code="u">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</subfield><subfield code="3">Inhaltsverzeichnis</subfield></datafield><datafield tag="940" ind1="1" ind2=" "><subfield code="q">TUB-nveb</subfield></datafield><datafield tag="940" ind1="1" ind2=" "><subfield code="q">HUB-ZB011201012</subfield></datafield><datafield tag="999" ind1=" " ind2=" "><subfield code="a">oai:aleph.bib-bvb.de:BVB01-001255795</subfield></datafield></record></collection> |
| id | DE-604.BV001927012 |
| illustrated | Not Illustrated |
| indexdate | 2024-07-09T15:37:21Z |
| institution | BVB |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-001255795 |
| oclc_num | 747100 |
| open_access_boolean | |
| 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 |
| volume_link | (DE-604)BV001888667 |
| work_keys_str_mv | AT paunczruben alternantmolecularorbitalmethod |