Quantum crystallography:
Gespeichert in:
| Hauptverfasser: | , , |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Berlin ; Boston
De Gruyter
[2023]
|
| Schlagworte: | |
| Online-Zugang: | https://www.degruyter.com/books/9783110565669 Inhaltsverzeichnis |
| Beschreibung: | XVIII, 197 Seiten Illustrationen, Diagramme |
| ISBN: | 9783110565669 3110565668 |
Internformat
MARC
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| 100 | 1 | |a Matta, Chérif F. |e Verfasser |0 (DE-588)132780372 |4 aut | |
| 245 | 1 | 0 | |a Quantum crystallography |
| 264 | 1 | |a Berlin ; Boston |b De Gruyter |c [2023] | |
| 264 | 4 | |c © 2023 | |
| 300 | |a XVIII, 197 Seiten |b Illustrationen, Diagramme | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 653 | |a Festkörperchemie | ||
| 653 | |a Kristallographie | ||
| 653 | |a Quantenchemie | ||
| 653 | |a Quantenmechanik | ||
| 700 | 1 | |a Huang, Lulu |e Verfasser |4 aut | |
| 700 | 1 | |a Massa, Lou |e Verfasser |0 (DE-588)1312512830 |4 aut | |
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Datensatz im Suchindex
| _version_ | 1828850983333003264 |
|---|---|
| adam_text |
CONTENTS
ACKNOWLEDGEMENTS
-
VII
PREFACE
-
IX
FOREWORD
(BY
ADA
YONATH)
-
XI
ABOUT
THE
AUTHORS
-
XVII
INTRODUCTION
-
1
REFERENCES
-
6
CHAPTER
1
SOME
BASIC
CONCEPTS
OF
CRYSTALLOGRAPHY
-
9
1.1
INTRODUCTORY
REMARKS
-
9
1.2
ELASTIC
SCATTERING
AND
BRAGG
'
S
LAW
-
10
1.3
STRUCTURE
FACTORS
-
11
1.4
THE
ELECTRON
DENSITY
-
17
1.5
CONCLUSION
-----
21
REFERENCES
-
21
CHAPTER
2
SOME
BASIC
CONCEPTS
OF
QUANTUM
CHEMISTRY
-
25
2.1
INTRODUCTION
------
25
2.2
THE
SCHRODINGER
EQUATION
-
26
2.3
ATOMIC
UNITS
(AU)
-----
28
2.4
THE
MOLECULAR
HAMILTONIAN
-
29
2.5
THE
VARIATIONAL
PRINCIPLE
-
31
2.6
THE
PAULI
EXCLUSION
PRINCIPLE
-
32
2.7
THE
HARTREE-FOCK
METHOD
-----
35
2.8
SOME
ESSENTIALS
OF
DENSITY
FUNCTIONAL
THEORY
(DFT)
2.9
LEVEL
OF
THEORY
IN
MOLECULAR
CALCULATIONS
-
50
REFERENCES
-
52
43
CHAPTER
3
QUANTUM
CRYSTALLOGRAPHY:
AN
INTRODUCTION
-
55
3.1
/V-REPRESENTABILITY
-
55
3.2
DERIVATION
OF
THE
CLINTON
EQUATIONS
-
59
3.3
CONCLUSION
-----
62
REFERENCES
-
62
XIV
-
CONTENTS
CHAPTER
4
EXAMPLE
APPLICATIONS
OF
THE
CLINTON
EQUATIONS
-
65
4.1
4.2
4.3
FIRST
APPLICATION:
THE
BERYLLIUM
CRYSTAL
----
65
SECOND
APPLICATION:
MALEIC
ANHYDRIDE
CRYSTAL
-
71
CONCLUSION
----
75
REFERENCES
-
75
CHAPTER
5
THE
KERNEL
ENERGY
METHOD:
A
COMPUTATIONAL
APPROACH
TO
LARGE
SYSTEMS
-
77
5.1
THE
COMPUTATIONAL
SCALING
BOTTLENECK
OF
QUANTUM
CALCULATIONS
-
77
5.2
THE
KEM
METHOD
AS
A
SOLUTION
TO
THE
COMPUTATIONAL
SCALING
BOTTLENECK
-
78
5.3
5.4
5.5
5.6
THE
LEAD-UP
TO
THE
KEM
FORMALISM
-
78
THE
KERNEL
ENERGY
METHOD
-
83
THE
SCALING
OF
THE
KEM
----
85
CLOSING
REMARKS
-
87
REFERENCES
-
88
CHAPTER
6
THE
KERNEL
ENERGY
METHOD:
ACCURATE
AND
FAST
CALCULATIONS
ON
LARGE
SYSTEMS
BY
EXAMPLE
-
93
6.1
AN
APPROACH
TO
QUANTUM
CALCULATIONS
ON
LARGE
SYSTEMS:
THE
KERNEL
ENERGY
METHOD
-
93
6.2
6.3
THE
KERNEL
ENERGY
METHOD
APPLIED
TO
LARGE
BIOMOLECULES
-
95
THE
KERNEL
ENERGY
METHOD
AND
THE
CALCULATION
OF
RESPONSE
PROPERTIES
-
97
6.4
THE
KERNEL
ENERGY
METHOD
AND
THE
CALCULATION
OF
PROPERTIES
OF
ATOMS
IN
MOLECULES
-
100
6.5
CLOSING
REMARKS
-
106
REFERENCES
-
107
CHAPTER
7
THE
QUANTUM
THEORY
OF
ATOMS
IN
MOLECULES
-
111
7.1
7.2
7.3
FROM
TOPOGRAPHY
TO
TOPOLOGY
----
111
CRITICAL
POINTS
IN
THE
ELECTRON
DENSITY
-
123
THE
ZERO-FLUX
SURFACE
BOUNDING
PROPER
OPEN
QUANTUM
SYSTEMS
----
126
7.4
7.5
7.6
7.7
COINCIDENCE
OF
THE
TOPOLOGICAL
ATOM
AND
THE
QUANTUM
ATOM
-
129
THE
ATOMIC
STATEMENT
OF
THE
VIRIAL
THEOREM
-
136
THE
LAPLACIAN
OF
THE
ELECTRON
DENSITY
-
139
EXAMPLES
OF
BOND
PROPERTIES
-
139
CONTENTS
-
XV
7.7.1
THE
ELECTRON
DENSITY
AT
THE
BCP
(P
B
)
-
139
7.7.2
THE
LAPLACIAN
OF
THE
ELECTRON
DENSITY
AT
THE
BCP
(V
2
P
B
)
-
140
7.7.3
THE
BOND
ELLIPTICITY
(
E
)
----
140
7.7.4
ENERGY
DENSITIES
AT
THE
BCP
-
140
7.8
ATOMIC
CONTRIBUTIONS
TO
MOLECULAR
PROPERTIES
-
141
7.9
EXAMPLES
OF
ATOMIC
PROPERTIES
-
142
7.9.1
ATOMIC
POPULATION
[/V(Q)]
AND
CHARGE
[Q(Q)]
-
142
7.9.2
KINETIC
ENERGY
[7(0)1
-
142
7.9.3
THE
ATOMIC
INTEGRATED
LAPLACIAN
[L(Q)]
-
143
7.9.4
THE
(VIRIAL)
ATOMIC
ENERGY
[(YY)]
-
143
7.10
BACK
TO
EXPERIMENT
-
143
7.11
CONCLUSION
-----
145
REFERENCES
-
145
CHAPTER
8
THE
QUANTUM
THEORY
OF
ATOMS
IN
MOLECULES
AND
QUANTUM
CRYSTALLOGRAPHY:
A
SYMBIOSIS
-
151
8.1
QTAIM
CHARGES
FOR
LARGE
MOLECULES
FROM
KEM
-
151
8.2
INTERACTING
QUANTUM
ATOMS
ENERGY
COMPONENTS
FROM
FROM
KEM
----
156
8.3
THE
CLINTON
ITERATIVE
MELDING
OF
ASSEMBLED
ELECTRON
DENSITIES
AND
OF
MOLECULAR
AGGREGATES
-
159
8.4
THE
DENSITY
(MATRIX)
IN
MOMENTUM
SPACE
-
162
8.5
THE
TOTAL
ENERGY
-
162
8.6
ATOMIC
VIRIAL
ENERGIES
-
163
8.7
EXCITED-STATE
ELECTRON
DENSITIES
FROM
X-RAY
DIFFRACTION
EXPERIMENTS
-
163
8.8
CONCLUSIONS
-
164
REFERENCES
-
164
CHAPTER
9
THE
CALCULATION
OF
THE
ENERGY
-
167
9.1
THE
CASE
OF
/V-REPRESENTABLE
P
2
-DET
EXTRACTED
FROM
KEM
PI-DET
-
167
9.2
THE
ENERGY
FROM
X-RAY
QUANTUM
CRYSTALLOGRAPHIC
DENSITY?
-
171
9.3
DISCUSSION
AND
CONCLUSION
-
172
REFERENCES
-
173 |
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| illustrated | Illustrated |
| index_date | 2024-07-03T21:27:22Z |
| indexdate | 2025-04-08T16:03:30Z |
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| language | English |
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| physical | XVIII, 197 Seiten Illustrationen, Diagramme |
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| spelling | Matta, Chérif F. Verfasser (DE-588)132780372 aut Quantum crystallography Berlin ; Boston De Gruyter [2023] © 2023 XVIII, 197 Seiten Illustrationen, Diagramme txt rdacontent n rdamedia nc rdacarrier Festkörperchemie Kristallographie Quantenchemie Quantenmechanik Huang, Lulu Verfasser aut Massa, Lou Verfasser (DE-588)1312512830 aut Walter de Gruyter GmbH & Co. KG (DE-588)10095502-2 pbl Erscheint auch als Online-Ausgabe, PDF 978-3-11-056571-3 Erscheint auch als Online-Ausgabe, EPUB 978-3-11-056667-3 X:MVB https://www.degruyter.com/books/9783110565669 DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=034064866&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Matta, Chérif F. Huang, Lulu Massa, Lou Quantum crystallography |
| title | Quantum crystallography |
| title_auth | Quantum crystallography |
| title_exact_search | Quantum crystallography |
| title_exact_search_txtP | Quantum crystallography |
| title_full | Quantum crystallography |
| title_fullStr | Quantum crystallography |
| title_full_unstemmed | Quantum crystallography |
| title_short | Quantum crystallography |
| title_sort | quantum crystallography |
| url | https://www.degruyter.com/books/9783110565669 http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=034064866&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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