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| Авторизация |
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| HyperChem Computational Chemistry |
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| Предметный указатель |
Homo 141 221
Hooke’s law 22
Hueckel constant 117 272
hybridization 169 207
Hydrogen bond potential 26
Hydrogen bonding 174 179 191
Hydrogen bonding term 196
HyperChem architecture 155
Hyperconjugation, mixed mode calculations 249
HyperMM+, HyperNewton, HyperEHT, HyperNDO, HyperGauss 156
Improper dihedrals 176 190 194
IN DO 119 127 149 239 242 277—280
IN DO mixed model 276
Independent-electron approximation 219
Independent-electron method 268
Infrared absorption 336
Infrared frequencies, characteristic 144
Infrared spectroscopy 143
Infrared spectrum, negative frequencies 144
Initial conditions, dynamics 310
Initial guess, MO coefficients 115 266
Integral cutoff, two-electron 113 265
Integral format, Raffenetti 264
Integral format, regular 263
Interactions, bonding 174
Interactions, electrostatic 174
Interactions, nonbonding 174
Intermediate Neglect of Differential Overlap (INDO) 239
Intermediates 32
Intermediates, potential 131
Intermediates, reactive 307
Interval, dynamicssampling 80
Ionic reactivity 140
Ionization energy 134
Ionization potential 41
Isokinetic energy ensemble 72
Isosurfaces 243
Isothermal ensemble 72
Iteration limit 112
Kinetic energy integrals 252
KLM values, table, split-valence basis set 258
Klopman — Salem equation 139
Koopmans’ theorem 134
LAMBDA 67
Langevin dynamics 18 91
LCAO 34 222
LCAO-MO 42
Leap-frog algorithm 70 311
Lennard-Jones function 26
Lennard-Jones potential 176 187
Linear combination of atomic orbitals 34
Linear Combination of Atomic Orbitals-Molecular Orbital 42
Local minima 301
London dispersion forces 39
Lone pairs 191
Lowest state 232
LUMO 141 221
Mass, atomic 170
Mechanisms, reaction 131
Metropolis method 96
microcanonical ensemble 72
Microstate CI 39
Microstate CI Method 39
Microstates 234
MINDO/3 119 127 149 239 242 280—284
Minima, global 327
Minima, local 301
Minimal basisset 254
Minimizations, geometry 57
Minimum, global 301
Mixed mode calculations 246 267
Mixed model, CNDO and INDO 276
Mixed model, MINDO/3 283
Mixed model, MNDO, AM 1, and PM3 292
MM+ 101 168 182
MM2 106 182
MM2 (1977) 102
MNDO 119 128 150 239 284—292
MO coefficients, initial guess 115 266
MO-LCAO approximation 221
Modified intermediate neglect of differential overlap see “MINDO/3”
Modifying parameters 197
Molecular Dynamics 18 69 123 310—326
Molecular dynamics calculations 85
Molecular dynamicsequilibration 74
Molecular geometry 41
Molecular mechanics 21 167
Molecular mechanics, type selection 101
Molecular orbitals 121
Moller — Plesset second-order perturbation (MP2) 40 113 236—238 251
Monte Carlo 19 91
Morse function 24
MP2 113 251
MP2 Correlation Energy 236—238
Mulliken approximation 271
Mulliken atomic charges 137
Multiplicity 218 232
Multiplicity, spin 44 111
NDDO 128 239
NDO 34 238—239
NDO methods 126
NDO methods, options 118
Negative frequencies 144
Neglect of Diatomic Differential Overlap (NDDO) 128 239
Neglect of Differential Overlap (NDO) 34 126 238—239
Neighbors, bonded 169
Newton — Raphson 60
Newton — Raphson optimization 306
Next lowest state 232
NOEdata 82
Non-bonded interactions 26
Non-nuclear basis functions 267
Nonbonded cutoffs 64 104
Nonbonded interactions 174
Nonbonded potential 29
Normal coordinate analysis 333
Normal modes, vibration 124
Notation, basis sets 261
Nuclear Overhauser Effect (NOE) 82
Nuclear-electron attraction 252
Number of d orbitals 115
Occupancy, orbital 41
One-center exchange integrals 278
OPLS 101 106 168 191
Optimization cycles 60
Optimization methods 303—307
Optimization termination 61
Optimizations, structural 57 132
Options, force field, set up 199
Orbital Criterion 39
Orbital energy diagrams 220
Orbital exponents, default, table 270
Orbital occupancy 41
Orbital plots 243
Oscillating electric dipole 336
Out-of-plane bending 186
Out-of-plane bends 211
Overlap integrals 252
Overlap weighting factors, ZINDO 295
Parallel spins 277
Parameter sets 196
Parameter sets, compiling 199
Parameter sets, new 198
Parameters, changed molecular mechanics 173
Parameters, default 182
Parameters, force field 168
Parameters, missing 205
Parameters, modifying 197
Parameters, wild-card approach 205
Pauli exclusion principle 34
| Period, dynamics averaging 318
Period, dynamics data collection 318
Period, dynamics screen refresh 319
Period, dynamics snapshot 318
Period, dynamicssampling 80
Periodic boundary conditions 62 200
Periodic boundary conditions, theory 201
Permittivity, dielectric 180
Perturbation, classical 267
Perturbation, Moller — Plesset 40
Phase space 96
Phases, trajectory 313
Planar molecules 302
PM 3 119 128 150 239 292—294
Point charges 103 246
Polak — Ribiere 59
Polak — Ribiere optimization 306
Polarizability 179
Polarization functions 260
Polarized basis sets 260
Pople — Nesbet equations 227
Potential energy surfaces 11 12 158
Potential intermediates 131
Potential switching function 29
Potential, angle 23
Potential, electrostatic 27 53 135
Potential, harmonic 24
Potential, Morse 24
Potential, non-bonded 26
Potential, nonbonded 29
Potential, shifting 30
Potential, torsional 25
Primitives, GTO 253
Products, reaction 139
Projected CNDO/INDO MO coefficients 266
Projected Hueckel MO coefficients 266
Proton affinities 132
Pseudo-halogens 248—250
Quadratic stretch 168 183
Quadruple zeta 260
Quantum mechanics, ab initio 31
Quantum mechanics, semi-empirical 31
Quartet 232
Quasi-Newton 309
Quenched dynamics 78
Radicals, free 232
Raffenetti integral format 114 264
Random velocities 312
Rayleigh — Schroedinger many-body perturbation (RSPT) 40 236
Reaction barriers 32
Reaction coordinate 14 32 139
Reaction coordinate parameter (lambda) 67
Reaction Map 67
Reaction mechanisms 131 307
Reaction products 139
Reactions, chemical 327—330
Reactivity, chemical 138
Reactivity, ionic 140
Relaxation constant, bath 72
Repulsion, exchange 174
Resonance integrals 295
Restart velocities 312
Restraints, structural 81
Restraints, theory 203
Restricted Hartree — Fock (RHF) 37 112 230—234
Restricted Open-shell Hartree — Fock (FDHF) 112
RHF 37 44 112 227 230—234
RHF half-electron technique 46
RMS Gradient 300
ROHF 112
Root-mean-square gradient 60
Roothaan equations 225 251
Rotational barriers 133
RSPT 40 236
Rules, atom typing 170
Running, trajectory 313
Saddle point 65
Saddle points 17 32
Sampling interval 80
SCF 38 224
SCF calculation, direct 265
SCF convergence 47
SCFTechnique 43
Second order optimizer 60
Self-Consistent Field (SCF) 38 224 251
Semi-empirical method, selection 128 148
Semi-empirical quantum mechanics 31
Sextic angle bending 185
Sfchrodinger equation 11 164 217
Shifted function 104
Shifting function 181
Shifting potential 30
Simulated annealing 79 327
Single point calculation 16 51 299
Single point calculations 121
Singlet 111 218 232
Singlet ground states 38
Singlet molecules 37
Singlet-triplet splittings 39
Singly excited CI 39
Slater Type Orbitals (STO) 43 252
Slater — Condon parameters 278
Snapshot files 325—326
Snapshot, dynamics period 318
Soft electrophiles and nucleophiles 141
Solute temperature 75
Solute-solute interactions 62
Solvation 62
Solvent effects 62 200
Solvent friction and diffusion 91
Solvent temperature 75
Spin couplings 39
Spin density 52 121 243
Spin interactions 279
Spin multiplicity 44 111
Spin pairing 226
Spin state 218 232
Spins, parallel or anti-parallel 277
Spins, unpaired 37
Split-valence basis set, table of KLM values 258
Split-valence basis sets 257
Splittings, singlet-triplet 39
Star in basis set name 261
State, excited 232
State, lowest 232
Static field, classical 246 267
Stationary points 17
Statistical mechanical averages, dynamics 312
Steepest descent 58
Steepest descent optimization 122 303
Step size, molecular dynamics 89
STO 43 252
STO-3G exponents, table 256
STO-NG method 255
Stretch-bend cross term 102
Stretch-bend interactions 186 211
Structural optimizations 132
Structural restraints 81
Switching function 104 181
Switching function, potential 29
Symmetrical systems 39
Synchronoustransit 67 122 309
Temperature regulation 71
Temperature, constant 72 77 87
Temperature, constant dynamics 314 317
Temperature, dynamics 310
Temperature, reaction simulation 330
Temperature, solvent 75
Termination condition, optimization 61
Time step, trajectory 314
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