Practical strategies for electronic structure calculations:
Saved in:
| Main Author: | |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Irvine, Calif.
Wavefunction
1995
|
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Physical Description: | 241 S. Ill., graph. Darst. |
| ISBN: | 0964349515 |
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| 245 | 1 | 0 | |a Practical strategies for electronic structure calculations |c Warren J. Hehre |
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Record in the Search Index
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| adam_text | Titel: Practical strategies for electronic structure calculations
Autor: Hehre, Warren J.
Jahr: 1995
Table of Contents
Chapter 1: Introduction 1
Chapter 2: Obtaining and Using Equilibrium Geometries 7
2.1 What is the most efficient way to obtain equilibrium 9
geometries?
2.2 How can we be certain that an optimized geometry 19
actually corresponds to a local minimum?
2.3 What coordinate system is most suitable for optimization 20
of equilibrium geometry?
2.4 Are p functions required for accurate Hartree-Fock 21
geometry determinations on molecules incorporating
alkali and alkaline-earth elements?
2.5 Are d functions required for accurate Hartree-Fock 22
geometry determinations on molecules incorporating
heavy main-group elements?
2.6 How does electron correlation affect equilibrium 23
geometries calculated at the Hartree Fock level?
2.7 Are d functions required for accurate geometry 32
descriptions using correlated models, including density
functional models?
2.8 Do theoretical models which account explicitly for 33
electron correlation always provide more accurate
descriptions of molecular equilibrium geometries than
Hartree-Fock models which do not?
2.9 Is it always necessary to utilize exact equilibrium 50
geometries in carrying out thermochemical
comparisons, or will geometries obtained from
lower-level calculations suffice?
2.10 Do thermochemical comparisons involving anions 53
require equilibrium geometries using diffuse functions,
or will geometries obtained from the underlying
non-diffuse basis set suffice?
2.11 Are there molecules for which equilibrium geometries 72
from semi-empirical and/or low-level ab izjitio methods
are sufficiently poor to cause unacceptable errors in
thermochemical comparisons?
2.12 Are there properties which are particularly sensitive to 74
choice of equilibrium geometry or which require
exact equilibrium geometry in order to be properly
evaluated?
2.13 Is it always necessary to optimize structures in the 75
presence of solvent, or may gas-phase geometries be
employed instead?
Chapter 3: Obtaining Transition Structures and Verifying 85
Reaction Pathways
3.1 What do transition states look like? 88
3.2 Why is finding a transition structure more difficult than 90
finding an equilibrium structure?
3.3 What is the most efficient way to obtain a transition state 91
geometry?
3.4 What is the best way to get an initial guess at a transition 95
state geometry?
3.5 How can we be certain that a geometry corresponds to a 96
reasonable transition structure?
3.6 How similar are transition-state geometries obtained from 97
different levels of calculation?
3.7 How similar are transition-state geometries for 102
functionally-related reactions?
3.8 It is always necessary to utilize exact transition state 105
geometries in determining absolute activation energies,
or will geometries obtained from lower-level
calculations suffice?
3.9 Is it always necessary to utilize exact transition state 119
geometries in determining relative activation energies
needed to evaluate substituent effects on reaction rates
or regio- and stereochemical product distributions, or
will geometries from lower-level calculations suffice?
3.10 Are there chemical reactions for which transition states 124
do not exist?
3.11 To what extent does solvent affect transition state 124
structure?
Chapter 4: Making use of Energy Data for Thermochemical 127
Comparisons
4.1 What levels of calculation are required for accurate 128
descriptions of reaction thermochemistry?
4.2 How can we use isodesmic reactions to obtain heats of 131
formation for use in other types of thermochemical
comparisons?
4.3 Do theoretical models which account explicitly for 141
electron correlation always provide more accurate
descriptions of reaction thermochemistry than
Hartree-Fock models which do not?
Chapter 5: Making Use of Energy Data for Kinetic Comparisons 147
5.1 What levels of calculation are required for accurate 148
descriptions of absolute activation energies?
5.2 What is the best way to use energy data from low-level 148
calculations for kinetic comparisons?
5.3 To what extent does solvent affect the energies of 153
gas-phase reactions?
Chapter 6: Dealing with Conformationally Flexible Molecules 159
6.1 Do we always require the lowest-energy conformer, or are 160
there situations where higher-energy conformers are
more appropriate?
6.2 What is the best way to locate the lowest-energy 162
conformation?
6.3 Do theoretical models which account explicitly for 165
electron correlation always provide more accurate
descriptions of conformational energy differences and
barriers to rotation and inversion than Hartree-Fock
models which do not?
6.4 Do molecular mechanics, semi-empirical and/or low-level 171
ab initio models provide an acceptable account of
conformational energy differences and barriers to
rotation and inversion?
6.5 Is it always necessary to utilize exact geometries to 178
properly describe conformational energy differences and
barriers to rotation and inversion, or will geometries
from lower-level calculations suffice?
6.6 Do different methods produce different orderings of 183
conformer stabilities?
6.7 Do conformation^ preferences change from the gas phase 183
into solution?
6.8 Do simple computational models reproduce the known 190
eonformational differences of reaction transition states?
6.9 What is the best way to represent and interpret potentials 190
for rotation around single bonds?
Chapter 7: Obtaining Atomic Charges 195
7.1 Why can t atomic charges be determined experimentally or 196
be calculated uniquely?
7.2 What methods are available for calculating atomic charges 197
and which are the most appropriate?
7.3 How does electron correlation affect atomic charges 202
calculated at the Hartree-Fock level?
7.4 What method is most suitable for obtaining atomic 204
charges for use in constructing empirical energy
functions for molecular mechanics/molecular dynamics
calculations?
Chapter 8: Graphical Models and Modeling Strategies 205
8.1 What quantities may be displayed graphically and how do 206
they relate to molecular structure and reactivity?
8.2 What is the best way to use graphical models to describe 2.13
molecular structure and chemical reactivity?
8.3 What levels of calculation are suitable for graphical 214
models?
Appendix A: Performance and Cost of Electronic Structure 215
Models
A.1 Errors in Equilibrium Geometries 216
A.2 Errors in Relative Energies 218
A.3 Cost of Application 221
Appendix B: Glossary 229
Appendix C: Units 237
Index 239
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| isbn | 0964349515 |
| language | English |
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| physical | 241 S. Ill., graph. Darst. |
| publishDate | 1995 |
| publishDateSearch | 1995 |
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| publisher | Wavefunction |
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| spelling | Hehre, Warren J. Verfasser aut Practical strategies for electronic structure calculations Warren J. Hehre Irvine, Calif. Wavefunction 1995 241 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Electronic structure Molecular structure Hartree-Fock-Methode (DE-588)4137025-9 gnd rswk-swf Molekülorbital (DE-588)4127526-3 gnd rswk-swf Berechnung (DE-588)4120997-7 gnd rswk-swf Molekülorbital (DE-588)4127526-3 s Berechnung (DE-588)4120997-7 s DE-604 Hartree-Fock-Methode (DE-588)4137025-9 s HBZ Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=007821569&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Hehre, Warren J. Practical strategies for electronic structure calculations Electronic structure Molecular structure Hartree-Fock-Methode (DE-588)4137025-9 gnd Molekülorbital (DE-588)4127526-3 gnd Berechnung (DE-588)4120997-7 gnd |
| subject_GND | (DE-588)4137025-9 (DE-588)4127526-3 (DE-588)4120997-7 |
| title | Practical strategies for electronic structure calculations |
| title_auth | Practical strategies for electronic structure calculations |
| title_exact_search | Practical strategies for electronic structure calculations |
| title_full | Practical strategies for electronic structure calculations Warren J. Hehre |
| title_fullStr | Practical strategies for electronic structure calculations Warren J. Hehre |
| title_full_unstemmed | Practical strategies for electronic structure calculations Warren J. Hehre |
| title_short | Practical strategies for electronic structure calculations |
| title_sort | practical strategies for electronic structure calculations |
| topic | Electronic structure Molecular structure Hartree-Fock-Methode (DE-588)4137025-9 gnd Molekülorbital (DE-588)4127526-3 gnd Berechnung (DE-588)4120997-7 gnd |
| topic_facet | Electronic structure Molecular structure Hartree-Fock-Methode Molekülorbital Berechnung |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=007821569&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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