Methods of molecular quantum mechanics: an introduction to electronic molecular structure
Gespeichert in:
1. Verfasser: | |
---|---|
Format: | Buch |
Sprache: | English |
Veröffentlicht: |
Chichester
Wiley
2009
|
Ausgabe: | 1. publ. |
Schlagworte: | |
Online-Zugang: | Inhaltsverzeichnis |
Beschreibung: | Literaturverz. S. [267] - 273 |
Beschreibung: | XIV, 283 S. graph. Darst. |
ISBN: | 9780470684412 9780470684429 |
Internformat
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Datensatz im Suchindex
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adam_text | * * * * * * * * * * ********* ***** * * ************ * * * **** * * * *
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* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *
* * * * * * * * * * * * * * * * 7 7 1 . 2 . 1 5 * T R A N S F O R
M A T I O N S I N C O O R D I N A T E SPACE 9 1 . 3 BASIC
P O S T U L A T E S * 1 2 * 1 . 3 . 1 * C O R R E S P O N D E N
C E B E T W E E N P H Y S I C A L O B S E R V A B L E S * A
N D H E R M I T I A N O P E R A T O R S 1 2 * 1 . 3 . 2 *
S T A T E F U N C T I O N A N D AVERAGE V A L U E * OE O B S
E R V A B L E S 15* 1 . 3 . 3 * T I M E E V O L U T I O N O
F T H E S T A T E F U N C T I O N 16* 1 . 4 PHYSICAL I N
T E R P R E T A T I O N O F THE BASIC P R I N C I P L E S 1 7 *
2 M A T R I C E S * 21* 2 . 1 D E F I N I T I O N S A N D
E L E M E N T A R Y P R O P E R T I E S * 21* 2 . 2 P R O P
E R T I E S O F D E T E R M I N A N T S * 23* 2 . 3 SPECIAL
M A T R I C E S * 2 4 * 2 . 4 T H E M A T R I X E I G E N
V A L U E P R O B L E M 2 5 * 3 A T O M I C O R B I T A L
S 31* 3.1 A T O M I C O R B I T A L S AS A BASIS F O R M
O L E C U L A R C A L C U L A T I O N S 31* 3 . 2 H Y D R O G E
N - L I K E A T O M I C O R B I T A L S * 3 2 * 3 . 2 . 1 *
C H O I C E O F A N A P P R O P R I A T E C O O R D I N A
T E SYSTEM 3 2 * 3 . 2 . 2 * S O L U T I O N O F T H E
R A D I A L E Q U A T I O N 33* 3 . 2 . 3 * S O L U T I O N
O F T H E A N G U L A R E Q U A T I O N 3 7 * 3 . 2 . 4 *
SOME P R O P E R T I E S O F T H E H Y D R O G E N - L I K E
A T O M I C * O R B I T A L S 41* 3 . 2 . 5 * R E A L F O
R M O F T H E A T O M I C O R B I T A L S 43* 3 . 3 S
L A T E R - T Y P E O R B I T A L S * 4 6 * 3 . 4 G A U S S
I A N - T Y P E O R B I T A L S * 49* 3 . 4 . 1 * S P H E R I C
A L G A U S S I A N S 4 9 * 3 . 4 . 2 C A R T E S I A N G
A U S S I A N S 5 0 * 4 T H E V A R I A T I O N M E T H O
D 53* 4.1 V A R I A T I O N A L P R I N C I P L E S * 53* 4 . 2
N O N L I N E A R P A R A M E T E R S * 5 7 * 4 . 2 . 1 *
G R O U N D S T A T E O F T H E H Y D R O G E N I C
SYSTEM 5 7 * 4 . 2 . 2 * T H E F I R S T E X C I T E D S
T A T E O F S P H E R I C A L S Y M M E T R Y * O F T H E
H Y D R O G E N I C SYSTEM 59* 4 . 2 . 3 * T H E F I R S T
E X C I T E D 2 P S T A T E O F T H E H Y D R O G E N
I C * SYSTEM 61* 4 . 2 . 4 * T H E G R O U N D S T A T E
O F T H E H E - L I K E SYSTEM 61* 4 . 3 L I N E A R P A
R A M E T E R S A N D T H E R I T Z M E T H O D * 6 4 *
4 . 4 A P P L I C A T I O N S O F T H E RITZ M E T H O D
* 6 7 * 4 . 4 . 1 T H E F I R S T L S 2 S E X C I T E
D S T A T E O F THE H E - L I K E A T O M 6 7 * 4 . 4
. 2 T H E F I R S T L S 2 P S T A T E O F T H E H E
- L I K E A T O M 69* A P P E N D I X : T H E I N T E G R A
L S J, K, J A N D K 71* 5 S P I N * 75* 5.1 T H E Z E E
M A N EFFECT* 75* 5 . 2 T H E P A U L I E Q U A T I O N S
F O R O N E - E L E C T R O N SPIN* 78* 5 . 3 T H E D I R A
C F O R M U L A F O R N - E L E C T R O N SPIN* 79* 6 A N T
I S Y M M E T R Y O F M A N Y - E L E C T R O N W A V E F U N C
T I O N S * 85* 6.1 A N T I S Y M M E T R Y R E Q U I R E M E N T
A N D T H E P A U L I P R I N C I P L E 85* 6 . 2 S L
A T E R D E T E R M I N A N T S * 8 7 * C O N T E N T S * I
X * 6.3 D I S T R I B U T I O N F U N C T I O N S * 89* 6.3.1*
O N E - A N D T W O - E L E C T R O N D I S T R I B U T I O N *
F U N C T I O N S 89* 6 . 3 . 2 * E L E C T R O N A N D SPIN
D E N S I T I E S 91* 6 . 4 AVERAGE VALUES O F O P E R A T O R
S * 95* 7 SELF-CONSISTENT-FIELD C A L C U L A T I O N S A N D
M O D E L H A M I L T O N I A N S 99* 7.1 ELEMENTS O F H A R
T R E E - F O C K T H E O R Y F O R C L O S E D SHELLS 1 0 0
* 7.1.1* T H E F O C K - D I R A C D E N S I T Y M A T R I X
1 0 0 * 7 . 1 . 2 * E L E C T R O N I C ENERGY E X P R E S S
I O N 1 0 2 * 7 . 2 * R O O T H A A N F O R M U L A T I O N
O F T H E L C A O - M O - S C F * E Q U A T I O N S 1 0 4
* 7.3* M O L E C U L A R SELF-CONSISTENT-FIELD C A L C U L A T I O
N S 1 0 8 * 7 . 4 * H UE C K E L T H E O R Y 1 1 2 * 7
. 4 . 1 * E T H Y L E N E ( N = 2) 1 1 4 * 7 . 4 . 2 *
T H E ALLYL R A D I C A L ( N = 3) 1 1 5 * 7 . 4 . 3 *
B U T A D I E N E ( N = 4) 1 1 9 * 7 . 4 . 4 * C Y C L O
B U T A D I E N E ( N = 4) 1 2 0 * 7 . 4 . 5 * H E X A T
R I E N E ( N = 6) 1 2 4 * 7 . 4 . 6 * BENZENE (N = 6)
1 2 6 * 7.5 A M O D E L FOR T H E O N E - D I M E N S I O N
A L C R Y S T A L * 1 2 9 * 8 P O S T - H A R T R E E - F O
C K M E T H O D S * 1 3 3 * 8.1 C O N F I G U R A T I O N I
N T E R A C T I O N * 1 3 3 * 8.2 M U L T I C O N F I G U R A T I
O N S E L F - C O N S I S T E N T -FIELD* 1 3 5 * 8.3 M 0 L L E R
- P L E S S E T T H E O R Y * 1 3 5 * 8 . 4 T H E M P L -
R 1 2 M E T H O D * 1 3 6 * 8.5 T H E C C - R 1 2 M E T H
O D * 1 3 7 * 8 . 6 D E N S I T Y F U N C T I O N A L T H
E O R Y * 1 3 8 * 9 VALENCE B O N D T H E O R Y A N D
T H E C H E M I C A L B O N D * 141* 9.1 T H E B O R N - O P
P E N H E I M E R A P P R O X I M A T I O N * 1 4 2 * 9 . 2
T H E H Y D R O G E N M O L E E U L E H 2 * 1 4 4 * 9 . 2
. 1 * M O L E C U L A R O R B I T A L T H E O R Y 1 4 5 *
9 . 2 . 2 * H E I T L E R - L O N D O N T H E O R Y 1 4 8 *
9.3 T H E O R I G I N O F T H E C H E M I C A L BOND* 1 5
0 * 9 . 4 VALENCE BOND T H E O R Y A N D T H E C H E M I
C A L B O N D 1 5 3 * 9 . 4 . 1 * S C H E M A T I Z A T I O
N O F VALENCE B O N D T H E O R Y 1 5 3 * 9 . 4 . 2 *
S C H E M A T I Z A T I O N O F M O L E C U L A R O R B I T A L
T H E O R Y 1 5 4 * 9 . 4 . 3 * A D V A N T A G E S O F
T H E V A L E N C E B O N D M E T H O D 1 5 4 * 9 . 4
. 4 * D I S A D V A N T A G E S O F T H E VALENCE B O N D
M E T H O D 1 5 4 * 9 . 4 . 5 * C O N S T R U C T I O N O F
VALENCE B O N D S T R U C T U R E S 1 5 6 * X * C O N T E
N T S 9 . 5 * H Y B R I D I Z A T I O N A N D M O L E C U L
A R S T R U C T U R E 1 6 2 * 9 . 5 . 1 * T H E H 2 0
M O L E E U L E 1 6 2 * 9 . 5 . 2 * P R O P E R T I E S O F
H Y B R I D I Z A T I O N 1 6 4 * 9 . 6 * P A U L I N G S
F O R M U L A FOR C O N J U G A T E D A N D A R O M A T I C
* H Y D R O C A R B O N S 1 6 6 * 9 . 6 . 1 * E T H Y L E N
E ( O N E N-BOND, N = 1) 169* 9 . 6 . 2 * C Y C L O B U T
A D I E N E (N = 2) 1 6 9 * 9 . 6 . 3 * B U T A D I E N E
( O P E N C H A I N , N = 2) 171* 9 . 6 . 4 * T H E
ALLYL R A D I C A L ( N = 3) 173* 9 . 6 . 5 * BENZENE (N = 3) 1
7 6 * 1 0 E L E M E N T S O F R A Y L E I G H - S C H R O E
D I N G E R P E R T U R B A T I O N T H E O R Y 1 8 3 *
10.1* R A Y L E I G H - S C H R O E D I N G E R P E R T U R B A T I O
N E Q U A T I O N S * U P T O T H I R D O R D E R 1 8
3 * 1 0 . 2 * F I R S T - O R D E R T H E O R Y 1 8 6 * 1
0 . 3 * S E C O N D - O R D E R T H E O R Y 1 8 7 * 1 0 . 4
* A P P R O X I M A T E E2 C A L C U L A T I O N S : T H E H
Y L L E R A A S * F U N C T I O N A L 1 9 0 * 1 0 . 5 * L I
N E A R P S E U D O S T A T E S A N D M O L E C U L A R P R
O P E R T I E S 191* 1 0 . 5 . 1 * SINGLE P S E U D O S T A T E
1 9 3 * 1 0 . 5 . 2 * N - T E R M A P P R O X I M A T I O N
1 9 5 * 1 0 . 6 * Q U A N T U M T H E O R Y O F M A G N E
T I C SUSCEPTIBILITIES 1 9 6 * 1 0 . 6 . 1 * D I A M A G N E T
I C SUSCEPTIBILITIES 1 9 9 * 1 0 . 6 . 2 P A R A M A G N E T I
C SUSCEPTIBILITIES 203* A P P E N D I X : E V A L U A T I O N O
F J.L A N D 8 2 1 2 * 11 A T O M I C A N D M O L E C U
L A R I N T E R A C T I O N S * 2 1 5 * 11.1* T H E H - H
N O N E X P A N D E D I N T E R A C T I O N S * U P T O
SECOND O R D E R 2 1 6 * 1 1 . 2 * T H E H - H E X P A N
D E D I N T E R A C T I O N S U P T O SECOND O R D E R 2
2 0 * 1 1 . 3 * M O L E C U L A R I N T E R A C T I O N S 2
2 5 * 1 1 . 3 . 1 * N O N E X P A N D E D ENERGY C O R R E C T
I O N S U P T O * SECOND O R D E R 2 2 6 * 1 1 . 3 . 2 *
E X P A N D E D E N E R G Y C O R R E C T I O N S U P T O
* S E C O N D O R D E R 2 2 7 * 1 1 . 3 . 3 * O T H E R
E X P A N D E D I N T E R A C T I O N S 2 3 5 * 1 1 . 4 *
VAN D E R W A A L S A N D H Y D R O G E N BONDS 2 3 7 * 1
1 . 5 * T H E KEESOM I N T E R A C T I O N 2 3 9 * 12 S Y M
M E T R Y * 2 4 7 * 1 2 . 1 * M O L E C U L A R S Y M M E T
R Y 2 4 7 * 252 12.2 GROUP THEORETICAL METHODS 12.2.1 12.2.2
12.2.3 12.2.4 12.2.5 12.2.6 ISOMORPHISM 254 CONJUGATION AND CLASSES 254
REPRESENTATIONS AND CHARACTERS 255 THREE THEOREMS ON IRREDUCIBLE
REPRESENTATIONS 255 NUMBER OF IRREPS IN A REDUCIBLE REPRESENTATION 256
CONSTRUCTION OF SYMMETRY-ADAPTED FUNCTIONS 256 12.3 ILLUSTRATIVE
EXAMPLES 257 12.3.1 USE OF SYMMETRY IN GROUND-STATE H 2 0 EA 1) 257
12.3.2 USE OF SYMMETRY IN GROUND-STATE NH3 (LALL 260 REFERENCES 267
AUTHOR INDEX 275 SUBJECT INDEX 279
|
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author | Magnasco, Valerio |
author_facet | Magnasco, Valerio |
author_role | aut |
author_sort | Magnasco, Valerio |
author_variant | v m vm |
building | Verbundindex |
bvnumber | BV025594638 |
classification_rvk | UK 1000 VE 5650 |
ctrlnum | (OCoLC)587697450 (DE-599)BVBBV025594638 |
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 | 3541.28 |
dewey-tens | 540 - Chemistry and allied sciences |
discipline | Chemie / Pharmazie Physik |
edition | 1. publ. |
format | Book |
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id | DE-604.BV025594638 |
illustrated | Illustrated |
indexdate | 2024-07-09T22:37:09Z |
institution | BVB |
isbn | 9780470684412 9780470684429 |
language | English |
oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-020190737 |
oclc_num | 587697450 |
open_access_boolean | |
owner | DE-11 DE-19 DE-BY-UBM |
owner_facet | DE-11 DE-19 DE-BY-UBM |
physical | XIV, 283 S. graph. Darst. |
publishDate | 2009 |
publishDateSearch | 2009 |
publishDateSort | 2009 |
publisher | Wiley |
record_format | marc |
spelling | Magnasco, Valerio Verfasser aut Methods of molecular quantum mechanics an introduction to electronic molecular structure Valerio Magnasco 1. publ. Chichester Wiley 2009 XIV, 283 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Literaturverz. S. [267] - 273 Molekülstruktur (DE-588)4170383-2 gnd rswk-swf Quantenmechanik (DE-588)4047989-4 gnd rswk-swf Quantenchemie (DE-588)4047979-1 gnd rswk-swf Quantenchemie (DE-588)4047979-1 s DE-604 Quantenmechanik (DE-588)4047989-4 s Molekülstruktur (DE-588)4170383-2 s OEBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=020190737&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
spellingShingle | Magnasco, Valerio Methods of molecular quantum mechanics an introduction to electronic molecular structure Molekülstruktur (DE-588)4170383-2 gnd Quantenmechanik (DE-588)4047989-4 gnd Quantenchemie (DE-588)4047979-1 gnd |
subject_GND | (DE-588)4170383-2 (DE-588)4047989-4 (DE-588)4047979-1 |
title | Methods of molecular quantum mechanics an introduction to electronic molecular structure |
title_auth | Methods of molecular quantum mechanics an introduction to electronic molecular structure |
title_exact_search | Methods of molecular quantum mechanics an introduction to electronic molecular structure |
title_full | Methods of molecular quantum mechanics an introduction to electronic molecular structure Valerio Magnasco |
title_fullStr | Methods of molecular quantum mechanics an introduction to electronic molecular structure Valerio Magnasco |
title_full_unstemmed | Methods of molecular quantum mechanics an introduction to electronic molecular structure Valerio Magnasco |
title_short | Methods of molecular quantum mechanics |
title_sort | methods of molecular quantum mechanics an introduction to electronic molecular structure |
title_sub | an introduction to electronic molecular structure |
topic | Molekülstruktur (DE-588)4170383-2 gnd Quantenmechanik (DE-588)4047989-4 gnd Quantenchemie (DE-588)4047979-1 gnd |
topic_facet | Molekülstruktur Quantenmechanik Quantenchemie |
url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=020190737&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
work_keys_str_mv | AT magnascovalerio methodsofmolecularquantummechanicsanintroductiontoelectronicmolecularstructure |