| 查看: 7467 | 回复: 174 | |||||||||||||
| 【奖励】 本帖被评价159次，作者tt.yao增加金币 126 个 | |||||||||||||
[资源]
A Chemist’s Guide to Density Functional Theory
|
|||||||||||||
|
分享一本书，论坛09年有人传过纳米盘的，纳米盘~~大家懂的。。。 这里重新上传分享 A Chemist’s Guide to Density Functional Theory Wolfram Koch, Max C. Holthausen Foreword ..................................................................................................................... V Preface ....................................................................................................................... VII Preface to the second edition .............................................................................. X Part A The Definition of the Model ................................................................ 1 1 Elementary Quantum Chemistry ................................................................. 3 1.1 The Schrödinger Equation ............................................................................... 3 1.2 The Variational Principle ................................................................................. 6 1.3 The Hartree-Fock Approximation ................................................................... 8 1.4 The Restricted and Unrestricted Hartree-Fock Models ................................. 13 1.5 Electron Correlation ...................................................................................... 14 2 Electron Density and Hole Functions ........................................................ 19 2.1 The Electron Density ..................................................................................... 19 2.2 The Pair Density ............................................................................................ 20 2.3 Fermi and Coulomb Holes ............................................................................. 24 2.3.1 The Fermi Hole .............................................................................................. 25 2.3.2 The Coulomb Hole ........................................................................................ 27 3 The Electron Density as Basic Variable: Early Attempts ......................... 29 3.1 Does it Make Sense? ...................................................................................... 29 3.2 The Thomas-Fermi Model ............................................................................. 30 3.3 Slater’s Approximation of Hartree-Fock Exchange ....................................... 31 4 The Hohenberg-Kohn Theorems ................................................................ 33 4.1 The First Hohenberg-Kohn Theorem: Proof of Existence ............................. 33 4.2 The Second Hohenberg-Kohn Theorem: Variational Principle ..................... 36 4.3 The Constrained-Search Approach ................................................................ 37 4.4 Do We Know the Ground State Wave Function in Density Functional Theory? ........................................................................................ 39 4.5 Discussion ...................................................................................................... 39 5 The Kohn-Sham Approach ......................................................................... 41 5.1 Orbitals and the Non-Interacting Reference System ..................................... 41 5.2 The Kohn-Sham Equations ............................................................................ 43 5.3 Discussion ...................................................................................................... 47 5.3.1 The Kohn-Sham Potential is Local ................................................................ 47 5.3.2 The Exchange-Correlation Energy in the Kohn-Sham and Hartree-Fock Schemes ................................................................................... 48 5.3.3 Do the Kohn-Sham Orbitals Mean Anything? ............................................... 49 5.3.4 Is the Kohn-Sham Approach a Single Determinant Method? ........................ 50 5.3.5 The Unrestricted Kohn-Sham Formalism ...................................................... 52 5.3.6 On Degeneracy, Ensembles and other Oddities ............................................. 55 5.3.7 Excited States and the Multiplet Problem ..................................................... 59 6 The Quest for Approximate Exchange-Correlation Functionals ............ 65 6.1 Is There a Systematic Strategy? ..................................................................... 65 6.2 The Adiabatic Connection ............................................................................. 67 6.3 From Holes to Functionals ............................................................................ 69 6.4 The Local Density and Local Spin-Density Approximations ........................ 70 6.5 The Generalized Gradient Approximation .................................................... 75 6.6 Hybrid Functionals ........................................................................................ 78 6.7 Self-Interaction .............................................................................................. 85 6.8 Asymptotic Behavior of Exchange-Correlation Potentials ........................... 88 6.9 Discussion ...................................................................................................... 89 7 The Basic Machinery of Density Functional Programs ........................... 93 7.1 Introduction of a Basis: The LCAO Ansatz in the Kohn-Sham Equations ....................................................................................................... 93 7.2 Basis Sets ....................................................................................................... 97 7.3 The Calculation of the Coulomb Term ........................................................ 102 7.4 Numerical Quadrature Techniques to Handle the Exchange-Correlation Potential ....................................................................................................... 105 7.5 Grid-Free Techniques to Handle the Exchange-Correlation Potential ........ 110 7.6 Towards Linear Scaling Kohn-Sham Theory ............................................... 113 Part B The Performance of the Model ............................................. 117 8 Molecular Structures and Vibrational Frequencies ............................... 119 8.1 Molecular Structures ................................................................................... 119 8.1.1 Molecular Structures of Covalently Bound Main Group Elements ............. 119 8.1.2 Molecular Structures of Transition Metal Complexes ................................. 127 8.2 Vibrational Frequencies ............................................................................... 130 8.2.1 Vibrational Frequencies of Main Group Compounds .................................. 131 8.2.2 Vibrational Frequencies of Transition Metal Complexes ............................ 135 9 Relative Energies and Thermochemistry ................................................ 137 9.1 Atomization Energies .................................................................................. 137 9.2 Atomic Energies .......................................................................................... 149 9.3 Bond Strengths in Transition Metal Complexes .......................................... 157 9.4 Ionization Energies ...................................................................................... 163 9.5 Electron Affinities ........................................................................................ 166 9.6 Electronic Excitation Energies and the Singlet/Triplet Splitting in Carbenes .................................................................................................. 168 10 Electric Properties ..................................................................................... 177 10.1 Population Analysis ..................................................................................... 178 10.2 Dipole Moments .......................................................................................... 180 10.3 Polarizabilities ............................................................................................. 183 10.4 Hyperpolarizabilites .................................................................................... 188 10.5 Infrared and Raman Intensities .................................................................... 191 11 Magnetic Properties .................................................................................. 197 11.1 Theoretical Background .............................................................................. 198 11.2 NMR Chemical Shifts ................................................................................. 201 11.3 NMR Nuclear Spin-Spin Coupling Constants ............................................. 209 11.4 ESR g-Tensors ............................................................................................. 211 11.5 Hyperfine Coupling Constants .................................................................... 211 11.6 Summary ...................................................................................................... 214 12 Hydrogen Bonds and Weakly Bound Systems ........................................ 217 12.1 The Water Dimer – A Worked Example ...................................................... 221 12.2 Larger Water Clusters .................................................................................. 230 12.3 Other Hydrogen Bonded Systems ............................................................... 232 12.4 The Dispersion Energy Problem .................................................................. 236 13 Chemical Reactivity: Exploration of Potential Energy Surfaces .......... 239 13.1 First Example: Pericyclic Reactions ............................................................ 240 13.1.1 Electrocyclic Ring Opening of Cyclobutene ............................................... 241 13.1.2 Cycloaddition of Ethylene to Butadiene ...................................................... 243 13.2 Second Example: The SN2 Reaction at Saturated Carbon ........................... 247 13.3 Third Example: Proton Transfer and Hydrogen Abstraction Reactions ...... 249 13.3.1 Proton Transfer in Malonaldehyde Enol ...................................................... 249 13.3.2 A Hydrogen Abstraction Reaction ............................................................... 252 13.4 Fourth Example: H2 Activation by FeO+ in the Gas Phase .......................... 255 |
回复此楼» 本帖附件资源列表
-
欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：xiaomuchong@tal.com - 附件 1 : AChemistsGuidetoDensityFunctionalTheory.pdf
2012-07-21 09:43:19, 3.07 M
» 收录本帖的淘帖专辑推荐
 书籍下载网站 | 国外专业电子书1 | 专业书籍（外文版）WM | 英文文献或者教材 |
| 物理化学材料类书籍 | 纳米材料+光电子学 | 学术 | 物理数学大杂烩 |
| Graduate | 在关注 | cwx-专业电子书 |
» 本帖已获得的红花（最新10朵）
Q.Tan» 猜你喜欢
济南大学国家优青课题组 2026 调剂招生来啦
已经有0人回复
-
武汉纺织大学_化学院官方调剂群-院士团队招生-学生自由度高发展好-欢迎各位同学
已经有0人回复
-
无机化学论文润色/翻译怎么收费?
已经有130人回复
-
西华大学 化学 调剂有名额
已经有0人回复
-
上海应用技术大学招生调剂研究生
已经有7人回复
-
南京晓庄学院绿色能源材料团队招生
已经有0人回复
-
南京晓庄学院绿色能源材料团队招生
已经有0人回复
» 本主题相关商家推荐: (我也要在这里推广)
» 本主题相关价值贴推荐，对您同样有帮助:
- Wiley2012The Physical Chemist's Toolbox 2nd ed
已经有33人回复
- Springer2014选择催化 Z.CN 2278yuan
已经有75人回复
- 书籍分享：像化学家一样写作【已搜无重复】
已经有195人回复
- Molecular Orbitals and Organic Chemical Reactions: Student Edition 【重发】~~~
已经有23人回复
- Molecular Orbitals and Organic Chemical Reactions: Reference Edition 【重发】~~~
已经有21人回复
- Book Collection6-Density Functional Theory【转载】
已经有17人回复
- 小木虫首发Wiley全合成经典好书好书：Classics in Total Synthesis 3
已经有791人回复
- Organic Chemist's Desk Reference, 首次发布
已经有50人回复
- 【转帖】Jobs in the Drug Industry: A Career Guide for Chemists0
已经有3人回复
- 【分享】Molecular Orbitals and Organic Chemical Reactions: Reference Edition
已经有44人回复
- 【分享】发几本密度泛函方面的英文电子书
已经有85人回复
3楼2012-07-21 10:39:17
4楼2012-07-21 11:19:42
5楼2012-07-21 11:20:14
呵呵 6楼2012-07-21 12:48:32
8楼2012-07-21 17:24:53
32楼2012-07-24 17:08:12
简单回复
2012-07-21 10:27
回复
五星好评 顶一下，感谢分享！
aaq28007楼
2012-07-21 15:56
回复
五星好评 顶一下，感谢分享！
wrf38749楼
2012-07-21 18:09
回复
五星好评 顶一下，感谢分享！
小中子10楼
2012-07-21 23:06
回复
五星好评 顶一下，感谢分享！
tomyang11楼
2012-07-22 00:05
回复
五星好评 顶一下，感谢分享！
xujun1612楼
2012-07-22 04:08
回复
五星好评 
w6y8d013楼
2012-07-22 05:34
回复
五星好评 顶一下，感谢分享！
akaishuichi614楼
2012-07-22 06:08
回复
五星好评 顶一下，感谢分享！
xmzhang8615楼
2012-07-22 08:06
回复
五星好评 顶一下，感谢分享！
xmzhang8616楼
2012-07-22 08:06
回复
pys110617楼
2012-07-22 11:26
回复
五星好评 顶一下，感谢分享！
2012-07-23 04:10
回复
五星好评 赞！
wjy201119楼
2012-07-23 07:52
回复
顶一下，感谢分享！
zippy720楼
2012-07-23 08:20
回复
五星好评 顶一下，感谢分享！
changyur_woo21楼
2012-07-23 10:50
回复
五星好评 顶一下，感谢分享！
vaughn22楼
2012-07-23 11:30
回复
三星好评 顶一下，感谢分享！
thz2005206923楼
2012-07-23 12:35
回复
五星好评 顶一下，感谢分享！
苏惜不若24楼
2012-07-23 13:12
回复
五星好评 顶一下，感谢分享！
zhoujun6525楼
2012-07-23 13:45
回复
五星好评 顶一下，感谢分享！
hjyou26楼
2012-07-23 15:52
回复
五星好评 顶一下，感谢分享！
zhoulili27楼
2012-07-23 18:17
回复
五星好评 顶一下，感谢分享！
wtiger28楼
2012-07-23 20:07
回复
五星好评 顶一下，感谢分享！
fmbs11029楼
2012-07-23 20:51
回复
五星好评 顶一下，感谢分享！
timhao200830楼
2012-07-24 08:19
回复
一般 顶一下，感谢分享！
sxf201231楼
2012-07-24 11:51
回复
五星好评 顶一下，感谢分享！
maoxiaomin33楼
2012-07-24 17:46
回复
五星好评 顶一下，感谢分享！
zym100334楼
2012-07-24 19:34
回复
五星好评 顶一下，感谢分享！
h-a-n35楼
2012-07-24 21:35
回复
五星好评 顶一下，感谢分享！
dreamyeye36楼
2012-07-24 22:15
回复
五星好评 顶一下，感谢分享！
2012-07-24 22:19
回复
五星好评 顶一下，感谢分享！
雁儿霏霏38楼
2012-07-24 23:50
回复
五星好评 顶一下，感谢分享！
rdcr39楼
2012-07-25 00:34
回复
五星好评 
2012-07-25 08:55
回复
五星好评 顶一下，感谢分享！
alexwpch41楼
2012-07-25 09:17
回复
五星好评 顶一下，感谢分享！
CiciWong42楼
2012-07-25 14:39
回复
五星好评 顶一下，感谢分享！
masterm43楼
2012-07-26 19:58
回复
五星好评 顶一下，感谢分享！
2012-07-26 21:28
回复
顶一下，感谢分享！
dixonsion45楼
2012-07-30 09:01
回复
五星好评 顶一下，感谢分享！
fengshenglk46楼
2012-07-31 16:23
回复
五星好评 顶一下，感谢分享！
mywtfmp347楼
2012-08-03 21:14
回复
五星好评 顶一下，感谢分享！
k_now48楼
2012-08-07 20:21
回复
五星好评 顶一下，感谢分享！
2012-08-10 15:34
回复
五星好评 顶一下，感谢分享！
whguaixia50楼
2012-10-26 08:47
回复
五星好评 顶一下，感谢分享！
