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Jensen F. — Introduction to Computational Chemistry
Jensen F. — Introduction to Computational Chemistry

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Название: Introduction to Computational Chemistry

Автор: Jensen F.

Аннотация:

Introduction to Computational Chemistry Frank Jensen Odense University, Denmark Computational chemistry is a rapidly emerging and developing area, combining theoretical models with computers to investigate a variety of chemical phenomena. Increasingly applied throughout chemistry, computational methods are becoming an integral part of modern chemical research. Introduction to Computational Chemistry provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to sophisticated quantum models. Although the main focus is on molecular structures and energetics, subjects such as molecular properties, dynamical aspects, relativistic methods and qualitative models are also covered. Introduction to Computational Chemistry features:
* Coverage from first principles through to the latest advances.
* Relatively self-contained chapters, allowing for flexibility in the order in which they can be read.
* A web site containing additional information.
Suitable for students and researchers entering the field of computational chemistry, it is also an essential reference for procedures commonly cited in computational chemistry literature. No prior knowledge of concepts specific to computational chemistry is necessary, although some understanding of introductory quantum mechanics and elementary mathematics is assumed.


Язык: en

Рубрика: Химия/

Статус предметного указателя: Готов указатель с номерами страниц

ed2k: ed2k stats

Издание: 1-st

Год издания: 1998

Количество страниц: 429

Добавлена в каталог: 19.02.2007

Операции: Положить на полку | Скопировать ссылку для форума | Скопировать ID
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Предметный указатель
$E_{bend}$ in force field energies      11
$E_{cross}$ in force field energies      25
$E_{el}$ in force field energies      23
$E_{FF}$, the force field energy      8
$E_{H-bond}$ in force field energies      23
$E_{oop}$ in force field energies      14
$E_{str}$ in force field energies      8
$E_{tors}$ in force field energies      15
$E_{vdw}$ in force field energies      18
$q_{elec}$, partition function      302
$q_{rot}$, partition function      300
$q_{trans}$, partition function      299
$q_{vib}$, partition function      301
$S_N2$ reaction      305 367
$T_1$ -diagnostic, in coupled cluster methods      139
$X_a$ method      183
1,3-Butadiene      27 89
3-21G, 6-31G, 6-311G basis sets      159
Activation energy      307
Active molecular orbitals, MCSCF methods      119
Adiabatic approximation      53 56
Adiabatic connection formula      409
Adiabatic Connection Model (ACM)      187
Aliasing, in pseudospectral methods      174
Allowed reaction, Woodward — Hoffmann rules      356
AMBER force field      40
Amplitudes, in coupled cluster theory      133
Angular correlation, in electron correlation      153
Annihilation operator, second quantization      411
Antarafacial, Woodward — Hoffmann rules      357
Antisymmetrizing operator      59
Atom types, in force field      7 8
Atomic basin      223
Atomic Natural Orbitals (ANO)      161
Atomic orbital (AO)      65 150
Atomic Polar Tensor (APT), use for atomic charges      226
Atomic units      54 415
Atoms In Molecules (AIM)      223
Attractors, electron density analysis      223
Augmented Hessian, function optimization      320
Austin Model 1 (AMI)      87
Autocorrelation function, in simulations      380
Averaged Coupled-Pair Functional (ACPF)      139
Avoided crossing      56 356
Axis of inertia      300
B3LYP functional      188
B3P86 functional      188
B3PW91 functional      188
B88 exchange functional      185
B95 functional      187
Basis set convergence      153 163 165
Basis Set Superposition Error (BSSE)      172
Becke 3 parameter functional (B3) functional      88
Becke and Roussel (BR) functional      185
Bell correction, tunnelling      391
Bell, Evans, Polanyi (BEP) principle      364
Bending energy, in force fields      11
BLYP functional      188
Boltzman probability function      374
Bond critical points, electron density analysis      225
Bond dipole      24
Bond dissociation      111
Bond Order (BO)      219
Born model, solvation model      395
Born-Oppenheimer approximation (BO)      3 53 56
Boys localization of molecular orbitals      228
BP86 functional      188
BPW91 functional      188
Bra      55
Bracket      55
Breit interaction, relativistic effects      210
Brillouins theorem      104
Brownian dynamics      389
Broyden — Fletcher — Goldfarb — Shanno (BFGS) update in optimizations      321
Brueckner theory      138
Buckingham potential      19
Cage critical point, electron density analysis      226
Canonical molecular orbitals      63
Canonical momentum operator      248
Car and Parrinello (CP) method      388
CASMP2, CASPT2 methods      132
CASVB method      202
Cavity, in reaction field models      393
CBS-4, CBS-q, CBS-Q and CBS-APNO methods      167
cc-pCVDZ, cc-pCVTZ, cc-pCVQZ, cc-pCV5Z basis sets      162
cc-pVDZ, cc-pVTZ, cc-pVQZ, cc-pV5Z, cc-pV6Z basis sets      162
CC2, CC3 methods      139
CCD, CCSD, CCSDT methods      134
CCDPPA, CCSDPPA methods      261
CCSD + T(CCSD), CCSD(T), CCSD(TQ) methods      138
CFF91/93/95 force field      40
Chain optimization      329
Charge controlled reactions      348
Charge iteration, in Huckel theory      93
CHARMM force field      40
Chemical Hamiltonian Approach (CHA)      173
Chemist’s notation, for two-electron integrals      67
CID, CISD, CISDT, CISDTQ methods      107
CIS method      147
Claisen reaction      304
Class I force fields      41
Class II force fields      30 41
Closed-shell wave function      70
Coarse-grained sampling, in simulations      377
Combination rules for van der Waals parameters      22
Combinatorial explosion      339
Commutator      258
Complete Active Space Self-Consistent Field (CASSCF) method      119
Complete Neglect of Differential Overlap (CNDO) model      83
Conceited reaction      356
Conductor-like Screening Model (COSMO) for solvation      396
Configuration Interaction (CI)      101
Configurational State Functions (CSF)      103
Conical intersection      364
Conjugate Gradient (CG) optimization      318
Conjugate Peak Refinement (CPR) optimization      330
Conjugated systems      27
Connected, in coupled cluster theory      133
Conrotatory, Woodward — Hoffmann rules      360
Contracted basis set      156
Contracted Gaussian Type Orbitals (CGTOs)      157
Coordinate driving      336
Cope rearrangement      367 369
Core integrals      67
Correlation consistent basis sets      162
Correlation functions, in simulations      380
COSMIC force field      40
Coulomb correlation      99
Coulomb gauge      249
Coulomb hole      99
Coulomb integral      61 67
Coulomb operator      61
Coulson — Fischer (CF) function, in valence bond methods      197
Counterpoise (CP) correction      172
Coupled Cluster (CC) methods      132
Coupled Electron Pair Approximation (CEPA) method      139
Coupled Hartree — Fock (CHF)      248
Coupled Perturbed Hartree — Fock (CPHF)      244
Covalent contribution to the wave function      111 196
Creation operators, in second quantization      411
Cross terms in force field energies      25
Cross-correlation function in simulations      380
Cubic response function      261
Cusp, of a wave function      140 214
Cut-off distance, in force field methods      42
CVFF force field      40
Cyclododecane      45
Cycloheptadecane      340
Damping, for achieving SCF convergence      72
Darwin correction, in relativistic methods      209
Davidon — Fletcher — Powell (DFP) update for optimization      321
Davidson algorithm for diagonalizing large matrices      109
Davidson correction, for higher-order excitations      137
Dealiasing, in connection with pseudospectral methods      174
Degree of contraction of basis sets      157
Delocalized internal coordinates      327
Density fitting      191
Density Functional Theory (DFT)      177
Density matrix      66 229
Dewar benzene      367
Diagonal correction, for non-Born-Oppenheimer effects      56
Diagonal term in force field energy functions      25
Diamagnetic Spin-Orbit (DSO)      250
Diamagnetic term      250
dielectric constant      24
Diels — Alder reaction      304 350 358
Different Orbitals for Different Spins (DODS)      70
Diffuse basis function      156
Diffusion methods, for global optimization      343
Dipole moment      236 270 286
Dirac equation      205 207
Dirac — Fock      213
Direct CI methods      109
Direct Inversion in the Iterative Subspace (DIIS)      73
Direct MP2, CCSD methods      142
Direct SCF methods      77
Disconnected, in coupled cluster theory      133
Dispersion force      19
Disrotatory, Woodward — Hoffmann rules      360
Distance geometry methods      343
Distributed Multipole Analysis (DMA)      222
Distribution functions in simulations      378
Double Zeta plus Polarization (DZP) basis set      153
Double, Triple, Quadruple Zeta (DZ, TZ, QZ), basis set      152
Doubles, doubly excited configurations      100
Douglas — Kroll transformation      215
DREIDING force field      40
Dummy atom      37 417
Dunning — Huzinaga basis sets      160
Dynamic properties      235
Dynamical electron correlation      118
EAS force field      40
ECEPP force field      40
Edmiston — Ruedenberg localization of molecular orbitals      228
EFF force field      40
Effective Core Potential (ECP)      171
Eigenvector Following (EF) optimization method      320
electric field      247
Electron Correlation (EC)      98
Electron propagator      258
Electronegativity      353
Electronic chemical potential      353
Electronic Hamilton operator      54
Electrostatic energy      23
Electrostatic Potential (ESP)      220
Elimination reactions      370
Embedding      344
Energy representation, of propagators      257
Ensemble      375 377
Enthalpy      299 303 373
entropy      299 303 373
Equation Of Motion (EOM) methods      261
Ergodic hypothesis      375
Error function      33 73 316 335
ESFF force field      40
Euler integration      344
Even-tempered basis set      155
Ewald sum methods      387
Exchange integral      61 67
Exchange operator      61
Excited Slater determinant      99
Excited states      147
Extended Huckel Method (EHM)      92
Extended Huckel Theory (EHT)      92
Extrapolation, for achieving SCF convergence      72
Fast Multipole Moment (FMM) method      80 387
Fermi Contact (FC) operator      212 251
Fermi correlation      99
Fermi hole      99
Field gradient      213 236
First quantization      411
First-order corrections, in perturbation methods      124 125
First-Order Regular Approximation (FORA) method      209
Fletcher — Reeves conjugate gradient optimization      318
Fluctuation potential, in electron correlation methods      127
Fluctuation, in simulation methods      378
Fock operator      62
Foldy — Wouthuysen transformation      215
Forbidden reaction, Woodward — Hoffmann rules      356
Force Field (FF)      6
Force field energy      8
Force field parameters      30
Four component wave function, in relativistic methods      206 213
Four index transformation of two-electron integrals      105
Fourier series      15
Free Energy Perturbation (FEP) methods      381
Frequency representation, of propagators      257
Frontier Molecular Orbital (FMO) theory      347
Frozen core, frozen virtual orbitals      101
Fukui function      352
Full CI      106 268
Full Optimized Reaction Space (FORS)      119
Functional, definition      177
Gauge Including/Invariant Atomic Orbitals (GIAO), for calculating magnetic properties      252
Gauge origin, in magnetic interactions      248
Gaunt interaction, in relativisitic methods      210
Gaussian product rule      68 222
Gaussian Type Orbitals (GTO)      151
Gaussian-1, Gaussian-2 models, Gl, G2, G2(MP2), G2(MP2, SVP), G2Q      165
General contraction of basis sets      157
General Hartree — Fock method      76
Generalized Atomic Polar Tensor (GAPT), for atomic charges      226
Generalized Born model, solvation      395
Generalized Born/Surface Area (GB/SA), solvation model      397
Generalized frequencies      314
Generalized Gradient Approximation (GGA), in density functional theory      184
Generalized momentum operator      248
Generalized Valence Bond (GVB) method      202
Genetic Algorithms (GA) for global optimization      342
Geometry Direct Inversion in the Iterative Subspace (GDIIS) for optimizations      335
Ghost orbitals      173
Gibbs free energy      299
Global minimum      339
Gonzales — Schlegel method for following an IRC      345
Gradient Extremal (GE)      338
Gradient norm minimization      333
Gradient of a function      238
Greens function      257
GROMOS force field      40
Gross atomic charge      218
Half-and-Half method in density functional theory      187
Half-Electron method (HE)      71
Hammond postulate      365
Hard and Soft Acid and Base (HSAB) principle      353
Hardness, defined from the electron density      353
Hartree — Fock (HF)      59 63
Hartree — Fock limit      69 268
Heat bath      386
heat capacity      298 378
Heat of formation      29 90
Heitler — London (HL) function, in valence bond methods      196
Hellmann — Feynman force      254
Hellmann — Feynman theorem      241 409
Helmholtz free energy      298 373 374
Hermitic operator      54 123 407
Hessian, in optimization methods      319
Hestenes — Stiefel conjugate gradient optimization      318
Higher RPA (HRPA), in propagator methods      261
Highest Occupied Molecular Orbital (HOMO)      348
Hill potential      19
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