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| Atkins P.W., Friedman R.S. — Molecular Quantum Mechanics |
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| Предметный указатель |
Secular determinant, butadiene 259
Secular determinant, normal modes 512
Secular equation 177 181 521
Selection rules 203
Selection rules, atomic spectra 230
Selection rules, electric dipole 203
Selection rules, electric quadrupole 205
Selection rules, electronic spectra of diatomics 361
Selection rules, electronic spectra of polyatomics 365
Selection rules, gross 320
Selection rules, group theory 204
Selection rules, helium atom 217
Selection rules, inversion doubling 355
Selection rules, Laporte 204
Selection rules, magnetic dipole 205
Selection rules, photon spin 204
Selection rules, Raman spectra 330 341
Selection rules, rotation-vibration of diatomics 340
Selection rules, rotational 328
Selection rules, specific 320
Selection rules, vibration 338
Selection rules, vibration diatomics 338
Selection rules, vibration polyatomics 346
Self-adjoint 520
Self-consistent field 225 279
Semiconductor 268
Semiempirical method 276 307
Separation of variables 19
Separation of variables, hydrogen atom 85
Separation of variables, normal mode 305
Separation of variables, particle on sphere 77
Separation of variables, square well (x,y) 57
Separation of variables, time-dependence (x,t) 19
Series, limit 203
Series, spectral 203
Shape function 49 490
Shell 222
Shielding (charge) 223
Shielding NMR in atoms 431
Shielding NMR, constant 427
Shielding NMR, currents 428
Shielding NMR, diamagnetic 431
Shielding NMR, Lamb formula 432
Shielding NMR, paramagnetic 433
shift operators 101
Shift operators in rotating frame 361
Shift operators, commutators 101
Shift operators, matrix elements 106
Shift operators, position representation 108
Similarity transformation 133 522
Simultaneous equations 521
Single-valuedness 42
Singlet 114
Singlet-triplet transitions 370
Singlet-triplet transitions, phosphorescence 373
Singly excited determinant 291
Size-consistency 296
Slater atomic orbitals 225
Slater determinant 220
Slater — London rules 317
Slip (electron) 360
Snell's Law of Refraction 35
Solids, band theory 266
Solvent effects, decay of excitation 371
Space group 124
Space quantization 79
span 139
Specific selection rule 320
Spectra, atomic 5 202
Spectra, electron spin resonance 411 434
Spectra, electronic 202 358 365
Spectra, magnetic resonance 411
Spectra, nuclear magnetic resonance 411
Spectra, Raman 322
Spectra, rotational 329
Spectra, vibration-rotation 340
Spectra, vibrational 340
Spectral density function 199
Spectral line 5
Spectroscopic terms 5 210
Spherical harmonics 78 78 498
Spherical Neumann function 460
spherical polar coordinates 76
Spherical polar coordinates, volume element 14
Spherical rotor 326
Spin 109
Spin, classical limit 109
Spin, correlation 221
Spin, coupling 437 442
Spin, coupling, constant 444
Spin, coupling, mechanism 443
Spin, coupling, perturbation theory 444
Spin, Dirac equation 38
Spin, electron 109
Spin, Hamiltonian 434
Spin, magnetic moment 207
Spin, matrices (Pauli) 110
Spin, matrix elements 110
Spin, nuclear 332 342
Spin, pairing 220
Spin, photon 204
Spin, quantum number 105
Spin, singlets and triplets 114 333
Spin, states 333
Spin-adapted configuration 316
Spin-only paramagnetism 413
Spin-orbit coupling 208
Spin-orbit coupling, atomic hydrogen 208
Spin-orbit coupling, coupling constant 208
Spin-orbit coupling, electron spin resonance 434
Spin-orbit coupling, electron-electron coupling 437
Spin-orbit coupling, g-value 207 434
Spin-orbit coupling, Hund rules 224 231
Spin-orbit coupling, singlet-triplet transitions 370
Spin-spin coupling 437
Spinorbital 220 277
Spinorbital, canonical 502
Split-valence basis set 287
Spontaneous emission 196
Spreading of wave packet 491
Square integrable 18
Square well, circular 72 see
Stark effect 233 236
Stark effect, linear 236
Stark effect, quadratic 236
State 16
State (atomic spectra) 211
State function 83
State preparation 188
State, stationary 20
Stationary scattering state 449 451
Stationary state 20
Stefan — Boltzmann law 1
Stimulated absorption and emission 195
STO 225
Stokes lines 322
Strong field case 264
Structural correlation 293
Subshell 222
Sum rules 388 409 510
Sum rules, Kuhn — Thomas 388 510
Sum rules, rotational strength 406
Superposition 40
Superposition, error 289
Surface, potential energy 240 305
Susceptibility, electric 394
Susceptibility, magnetic 420
Symmetric, rotor 323
Symmetric, stretch 344
Symmetrized direct product 151
| Symmetry and degeneracy 156
Symmetry element 122
Symmetry operation 122
Symmetry, hidden 58
Symmetry, normal mode 347
Symmetry, properties of integrals 154
Symmetry, reduction 160
Symmetry, species 138 141
Symmetry, vibration 348
Symmetry-adapted basis 145
Symmetry-adapted linear combination 255
Symmetry-adapted, ammonia 257
Symmetry-adapted, water 255
Tanabe — Sugano diagram 265
Taylor expansion 36 335 383 490
Temperature independent paramagnetism 421
Term 5 210
Term, doublet 211
Term, Hund rules 224 231
Term, many-electron atoms 228
Term, molecules 253
Term, symbol 211 253
Thermal decay 371
Thermal reaction 377
Third-order energy 171 409
Thomas precession 208
Thompson, G.P. 6
Thomson formula 409
Tight-binding approximation 267
Time operator 29
Time, dependent perturbation theory 184
Time, energy uncertainty 198
Time, independent perturbation theory 164
TIP 421
torque 323
Total angular momentum 110
Trace 135
Trace, cyclic invariance 135
Transition, diatomic vibrations 338
Transition, dipole moment 196 203 320
Transition, dipole moment, atoms 203
Transition, helical 407
Transition, intercombination 367
Transition, magnetic dipole 205
Transition, multiple quantum 206
Transition, normal coordinates 307
Transition, polyatomic vibrations 338
Transition, probability 187 194
Transition, rate 194
Transition, rotational 328
Transition, selection rule 320
Transition, singlet-triplet 370
Transition, state 374
Transition, symmetry and electronic transitions 326
Transition, vertical 362
Transition, vibrational 338 346
Transition, vibronic 362 364 367
Transition, virtual 169
Translational motion 46
Transmission probability 52
TRANSPOSE 520
Trial function 178
Triangle condition 113
Tridiagonal determinant 259 267
Triple bond 251
Triple-zeta basis set 287
Triplet 114
Truncation error 285
tunnelling 53
Turning point 64
Two-dimensional square well 56
Two-level system 164 184
u (ungerade) 248
UHF 280
Uhlenbeck 109
Ultraviolet catastrophe 2
Uncertainty principle 25
Uncertainty principle, consequences 27
Uncertainty principle, derived 25
Uncertainty principle, energy and time 28
Uncertainty principle, general form 25
Uncertainty principle, particle on ring 75
Uncertainty principle, periodic variables 75
Uncertainty principle, position and momentum 25
Uncertainty principle, zero-point energy 56
Uncoupled picture 111 507
Unfaithful representation 137
Ungerade 248
Unit matrix 31 520
Unitarity of S-matrix 504
Unitary matrix 520
Unrestricted Hartree — Fock 280
Upper bound 178
Vacuum fluctuations 198 207
Vacuum permeability 412
Vacuum permittivity 393
Valence band 268
Valence electron 222
Valence theory 240
Vanishing integrals 154
Variation of constants 188
Variation theorem 178
Variation theory 178
Variation theory, applied to hydrogen atom 179
Variation theory, lower bounds 182
Variation theory, Rayleigh 178
Variation theory, Rayleigh — Ritz 180
Vector function 414
Vector product 518
Vector, coupling coefficients 115 506 527
Vector, Differentiation 518
Vector, gradient 518
Vector, Hund cases 359
Vector, model 113
Vector, multiplication 518
Vector, potential 416
Vector, potential, dipolar field 516
Vector, potential, gauge transformation 417
Vector, properties 518
Vector, representation 79
Velocity group 490
Velocity phase 490
Velocity-dipole relation 511
Vertical plane 123
Vertical transition 362
Very weak field case 264
Vibration, active 346 347
Vibration, anharmonic 337
Vibration, degenerate 354
Vibration, diatomic molecules 335
Vibration, inversion doubling 354
Vibration, molecular 335
Vibration, normal coordinates 344
Vibration, number of modes 342
Vibration, overtones 340 351
Vibration, polyatomic molecules 342
Vibration, progression 363
Vibration, Raman spectra 341
Vibration, selection rules 338 357
Vibration, wavefunctions 61
Vibration, zero-point energy 64
Vibration-rotation spectra 340
Vibrational angular momentum 354
Vibronic states 363
Vibronic transitions 362 364 367
Vibronic transitions, benzene 367
Vibronic transitions, complexes 369
Vibronic transitions, diatomics 362
Vibronic transitions, group theory 368
Vierer group 124
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