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| Atkins P.W., Friedman R.S. — Molecular Quantum Mechanics |
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| Предметный указатель |
Principle, microscopic reversibility 511
Principle, Pauli 226
Principle, Pauli exclusion 227
Principle, Rayleigh — Ritz 5
Principle, uncertainty 7
Probability amplitude 23
probability density 23
Probability, reflection and transmission 67
Product of two Gaussians 298
Progression 388
Projection operator 147
Prolate 348
Propagation of light 36
Propagation of particles 38
Pulay, P. 321
Pure rotational selection rule 349
Q-branch 363
Quadratic Stark effect 246
Quantization, emergence of 46
Quantization, energy 2
Quantum electrodynamics 213
Quantum mechanics, postulates of 19
Quantum mechanics-molecular mechanics 334
Quantum number 6 19 56 347
Quantum number, principal 89
Quenched angular momentum 439
R-branch 363
Rabi formula 192
Racah coefficient 120
Radial distribution function 90
Radial Schrodinger equation 85
Radial wave equation 525
Radial wavefunction 85
Radiationless transition 396
Radiative decay 397
Radius of gyration 71
Raising operator 102
Raman active 369
Raman spectra 344
Ramsauer — Townsend effect 511
Rate constant for reactive scattering 509
Rate of transition 343
Rayleigh line 344
Rayleigh ratio 183
Rayleigh — Jeans law 2
Rayleigh — Ritz method 185
Reactance matrix 511
Reactive scattering 473
Real orbital 92
Recursion formula 524
Recursion relation 62
Reduced mass 83 358 518
Reduced wavevector representation 284
Reduction of representation 140 146
Reflection 123
Reflection probability 53 67
Refractive index 422 545
Relative permeability 437
Relative permittivity 419
Rellich — Kato theorem 177
Representation of quantum mechanics 12
Representation, direct-product 153
Representation, irreducible 141
Representation, momentum 12
Representation, position 12
Representation, reduced wavevector 284
Representation, reduction of 140 146
Representation, vector 74 80
Resonance 198
Resonance energy (scattering) 493 496
Resonance integral 254
Resonance phase shift 493
Resonance width 494
Resonance, Fermi 375
Resonance, scattering 54
Response to electric field 407
Restricted active-space 309
Restricted Hartree — Fock 291
Restricted open-shell formalism 291
Retardation 418
Reversal of commutation relation 385
RHF 291
Riccati function 482
Riccati — Bessel function 482
Riccati — Neumann function 482
Rigid rotor 82
Ritz combination principle 5
Robertson, H.P. 27
Root mean square deviation 27
Roothaan equations 294
Rosenfeld equation 431
Rotational constant 347
Rotational energy level 345
Rotational Raman selection rule 351
Rotational strength 431
Rotational structure of vibronic transition 389
Rotor 348
Rule, 4n + 2
Rule, exclusion 372
Rule, Fermi’s golden 200
Rule, Hund’s 231 239
Rule, Kuhn — Thomas sum 413 540
Rule, non-crossing 170
Rule, sum 540
Rule, Woodward — Hoffmann 401
Russell — Saunders coupling scheme 237
Rutherford formula 510
Rydberg constant 5 207
Rydberg level 384
S matrix 67
S matrix, unitarity 533
s-band 280
s-electron 91
s-orbital 91
s-type Gaussian 297
S-wave scattering 480
SALC 266
Scalar function 439
Scalar potential 439
Scalar product 548
Scattering 473
Scattering amplitude 476
Scattering by spherical square well 490
Scattering cross-section 473
Scattering matrix 66 67 497
Scattering matrix element 487
Scattering phase shift 481
Scattering problem 46
Scattering resonance 54
Scattering state 476
SCF 234 290
Schaefer, H.F. 324
Schoenflies system 124
Schrodinger equation 23
Schrodinger equation, hydrogenic atoms 84
Schrodinger equation, plausibility of 36
Schrodinger equation, radial 85
Schrodinger equation, time-independent 24
Schrodinger, E. 23
SDCI 306
Second harmonic 362
Second-order correction to energy 175
Secular determinant 182
Secular equation 182 551
Selection rule 386
Selection rule, gross 343
Selection rule, group theory 209
Selection rule, harmonic oscillator 361
Selection rule, Laporte 209
Selection rule, pure rotational 349
| Selection rule, rotational Raman 351
Selection rule, specific 343
Selection rule, vibrational 360 368
Selection rules 209
Self-adjoint matrix 550
Self-consistent field 234 288 290
Semiconductor 281
Semiempirical method 287 325
Separable 72
Separation 24 58 109 518
Separation, centre of mass 83
Separation, motion of centre of mass 518
Separation, relative coordinates 85
Series, Clebsch — Gordan 114
Series, Taylor 358
Sham, L.J. 317
Shape function 50 519
Shell 229
shielding 230
Shielding constant (NMR) 452
Shielding, diamagnetic contribution 456
Shielding, paramagnetic contribution 458
Shift operator 101
Shift operator, reversed 385
Sigma orbital 252
Sigma-line 242
Similar 135
Similarity transformation 135 552
Simultaneous equations 551
Simultaneous observables 25
Single-excitation amplitude 313
Singlet-triplet transition 395
Singly excited determinant 303
Size-consistency 307
Slater determinant 227
Slater-type orbitals 297 233
Slowly switched constant perturbation 195
Snell’s law 37
software packages 336
Space group 124
Space quantization 80
Span an irreducible representation 141
Specific selection rule 343
Spectral density function 203
Spectral line 5
Spectroscopic transition 342
Spectrum of atomic hydrogen 207 218
Spectrum of helium 224
Spherical Bessel function 482
Spherical harmonics 77
Spherical Neumann function 482
spherical polar coordinates 76
Spherical rotor 348
Spherical square well 490
Spin 110
Spin correlation 228
Spin hamiltonian 460
Spin magnetic moment 212
Spin-only paramagnetism 438
Spin-orbit coupling 395
Spin-orbit coupling constant 215
Spinorbital 227 289
Spin—spin coupling 462 467
Split-valence basis set 299
Spontaneous emission 202 538
Square well 55
Square well, two-dimensional 58
square-integrable 23
Stark 245
Stark effect 242 245
Stationary scattering state 476
Stationary state 25
Stefan — Boltzmann constant 2
Stefan — Boltzmann law 1
Stern — Gerlach experiment 110
Stimulated absorption 538
STO 233 297
Stokes lines 344
Strong-field case 276
Structural correlation 305
Subshell 229
Sum rule 540
Superposition 50
susceptibility 437
Symmetric rotor 345
Symmetric stretch 366
Symmetrized direct product 154
Symmetry 59
Symmetry and degeneracy 159
Symmetry element 123
Symmetry operation 123
Symmetry properties of functions 151
Symmetry species 141
Symmetry species, number of 144
Symmetry, hidden 60 61
Symmetry-adapted basis 147
Symmetry-adapted linear combination 147
Tanabe — Sugano diagram 277
Taylor expansion 393 408
Taylor series 358
Temperature, Debye 3
Temperature, Einstein 3
Temperature-independent paramagnetism 445
Term 5 217
Term symbol 218
Term symbol, construction of 237
Theorem, Bloch 281
Theorem, Coulson — Rushbrooke 270
Theorem, Ehrenfest’s 32
Theorem, fluctuation-dissipation 412
Theorem, great orthogonality 142
Theorem, Hellmann — Feynman 188
Theorem, Jahn — Teller 277
Theorem, Koopmans’ 236
Theorem, little orthogonality 143
Theorem, optical 510
Theorem, Rellich — Kato 177
Theorem, van Leeuwen’s 447
Theorem, variation 183
Theorem, virial 64
Thermal decay 396
Third-order correction to the energy 434
Thomas precession 214
Thomson experiment 7
Tight-binding approximation 279
Time-dependent Kohn — Sham equations 320
Time-independent perturbation theory 168
Time-independent Schrodinger equation 24
TIP 445
Total angular momentum 112
Total detection frequency 474
Total electron density 296
Trace 137
Transformation of d-orbitals 152
Transformation of p-orbitals 151
Transition dipole moment 201 209
Transition moment 342
Transition rate 200
Transition rate to continuum 199
Transition,  -to- 391
Transition, electric dipole 537
Transition, electric quadrupole 211
Transition, intercombination 392
Transition, magnetic dipole 211
Transition, multiple-quantum dipole 212
Transition, n-to- 391
Transition, spectroscopic 342
Translational motion 47
Transmission probability 53 67
TRANSPOSE 550
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