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| Atkins P. — Molecular Quantum Mechanics |
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| Предметный указатель |
Group, theory 122
GTO 285
Gyration, radius of 71
Hamiltonian 245
Hamiltonian, atom in electric field 236
Hamiltonian, commutation 156
Hamiltonian, core 226 277
Hamiltonian, diagonalization 32
Hamiltonian, dipole-dipole 389
Hamiltonian, effective 434
Hamiltonian, electron in magnetic field 506
Hamiltonian, free particle 46
Hamiltonian, harmonic oscillator 61
Hamiltonian, helium atom 212
Hamiltonian, hydrogen molecule-ion 245
Hamiltonian, hyperfine interaction 438 439
Hamiltonian, magnetic interaction 418 487
Hamiltonian, matrix 30
Hamiltonian, molecular orbitals 244
Hamiltonian, molecule in electric field 382
Hamiltonian, nuclear spin-spin coupling 443 444
Hamiltonian, operator 13
Hamiltonian, particle on surface of sphere 76
Hamiltonian, planar rotation 71
Hamiltonian, polyatomic vibrations 345
Hamiltonian, rotating molecule 325
Hamiltonian, spectrum 217
Hamiltonian, spin 434
Hamiltonian, spin-orbit coupling 208
Hamiltonian, square well 54 57
Hamiltonian, structure 212
Hamiltonian, symmetric rotor 325
Hamiltonian, vibrating molecule 336
Hamilton’s principle 37
Hard sphere 463
harmonic oscillator 61
Harmonic oscillator, classical limit 64
Harmonic oscillator, dispersion interaction 391
Harmonic oscillator, dynamic polarizability 400
Harmonic oscillator, energy 63 493
Harmonic oscillator, factorization method 492
Harmonic oscillator, Hamiltonian 61
Harmonic oscillator, matrix elements 40 494
Harmonic oscillator, molecular vibration 336 345
Harmonic oscillator, normal coordinates 344
Harmonic oscillator, oscillator strength 388 509
Harmonic oscillator, potential energy 60
Harmonic oscillator, properties 63
Harmonic oscillator, Schrodinger equation 61
Harmonic oscillator, series solution 494
Harmonic oscillator, summary of properties 63T
Harmonic oscillator, virial theorem 55
Harmonic oscillator, wavefunctions 61
Harmonic oscillator, wavepacket 64
Harmonic oscillator, zero-point energy 64
Harmonics 340
Hartree 290
Hartree-Fock, equations 226 278 499
Hartree-Fock, limit 285
Hartree-Fock, method 277
Hartree-Fock, orbitals 225
head 341
Heat capacities 2
Heat capacities, Debye theory 3
Heat capacities, Dulong and Petit law 2
Heat capacities, Einstein theory 3
Heat capacities, solids 2
Heisenberg, matrix mechanics 30
Heisenberg, uncertainty principle 25
Helical electronic transitions 407
Helicity 204
Helium atom, energy 213
Helium atom, excited states 215
Hellmann — Feynman theorem 182 383
Hermann — Mauguin system 124
Hermite polynomials 61 62T 495
Hermitian conjugate 106
Hermitian matrix 520
Hermitian operators 21
Hermitian operators, momentum operator 22
Hermitian operators, orthogonal eigenfunctions 23
Hermitian operators, position operator 21
Hermitian operators, properties 23
Hermitian operators, real eigenvalues 23
Hermitian operators, squares 32
Hessian matrix 305
Heterocyclic molecules 274
Heteronuclear diatomics 254
HF (Hartree — Fock) 225
Hidden symmetry 58
High-spin complex 264
Hiickel approximation 258 308
Homo 252
Homonuclear diatomics 251
Horizontal plane 123
Humphreys series 203
Hund rule 224 231
Hund, coupling cases 358
Hund, rules 224 231
Hydrogen atom 95
Hydrogen atom, square well 58
Hydrogen, bond length 249
Hydrogen, energy 249
Hydrogen, energy-level diagram 248
Hydrogen, excited states 250
Hydrogen, integrals 249 498
Hydrogen, molecular orbitals 248
Hydrogen, molecule 248
Hydrogen, molecule-ion 242
Hydrogen, nuclear statistics 333
Hydrogen, ortho- and para 333
Hydrogenic atom 84
Hydrogenic atom, accidental degeneracy 95
Hydrogenic atom, angular solution 497
Hydrogenic atom, asymptotic behaviour 496
Hydrogenic atom, Balmer series 203
Hydrogenic atom, Bohr model 5
Hydrogenic atom, Brackett series 203
Hydrogenic atom, degeneracy 94
Hydrogenic atom, effective potential energy 85
Hydrogenic atom, energy 89
Hydrogenic atom, expectation values 94
Hydrogenic atom, factorization 428
Hydrogenic atom, fine structure 206
Hydrogenic atom, Flatland 95
Hydrogenic atom, ground state 91
Hydrogenic atom, hamiltonian 84
Hydrogenic atom, hidden symmetry 95
Hydrogenic atom, Humphreys series 203
Hyperfine interaction 440
Hyperfine interaction, distribution function 90
Hyperfine interaction, equation 77 496
Hyperfine interaction, linear Stark effect 236
Hyperfine interaction, Lyman series 203
Hyperfine interaction, mean values 94
Hyperfine interaction, method of solution 496
Hyperfine interaction, orbitals 90
Hyperfine interaction, Paschen series 203
Hyperfine interaction, principal quantum number 89
Hyperfine interaction, Pund series 203
Hyperfine interaction, reduced mass 83
Hyperfine interaction, separation of variables 85
Hyperfine interaction, solution 496
Hyperfine interaction, spectrum 202 211
Hyperfine interaction, spin-orbit coupling 208
Hyperfine interaction, structure 91
Hyperfine interaction, variational calculation 179
Hyperfine interaction, wavefunction 77
Hyperfine, effects 359
Hyperfine, interaction 437
| Hyperfine, interaction dipolar 438
Hyperfine, interaction Fermi contact 439
Hyperfine, interaction nuclear spin-spin coupling 437
Hyperpolarizability 383 409
Hypervirial theorems 488
Icosahedral group 125
Identity operation 123
Improper rotation 123
Impulse perturbations 192
Inactive orbitals 297
Incoming wave 51
Indeterminance (see Uncertainty principle)
INDO 312
induced dipole 383
Induction 412
Inelastic, collision 474
Inelastic, scattering 448
Infinitesimal transformations, generator 158
Infinitesimal transformations, rotations 158
Infinitesimal transformations, translations 163
Infrared active 346
Insulator 268
Integral scattering, cross-section 449
Integral scattering, equation 453 454
Integrals, molecular 498
Integrals, vanishing 154
Integrated absorption coefficient 510
Intensity, absorption 195
Intensity, borrowing 369
Intensity, maximum (rotation) 332
Intercombination transitions 367
Intermolecular forces 389
Intermolecular forces, colour of molecules 392
Intermolecular forces, electronic fluctuations 389
Intermolecular forces, London formula 392
Intermolecular forces, retardation effects 392
International System 124
Intersystem crossing 373
Interval rules 237
Inverse, matrix 520
inversion 123
Inversion, doubling 354
Inversion, frequency 355
Ionization, energy 203 224
Ionization, first row elements 225
Ionization, irreducible representation (irrep) 137
Ionization, Koopmans’ theorem 228
Ionization, limit 203
Jahn — Teller theorem 265
Jeans 2
jj-coupling 232
K quantum number 325
K-shell 222
Ket 22
Kinetic energy, bond 244
Kinetic energy, negative 45
Kinetic energy, operator 12
Kohn-Sham, equations 302
Kohn-Sham, orbitals 302
Koopmans’ theorem 228
Kronecker delta 7 15 521
Kronig — Penney model 269
Kuhn — Thomas sum rule 388 510
L-shell 222
l-type doubling 354
Laevorotation 402
Lagrangian 484
Laguerre functions 87 87T
Lamb, formula 432
Lamb, shift 212
Lande, g-factor 235
Lande, interval rule 237
Langevin, function 396
Langevin, term 421
Laplacian 13
Laplacian in Catesian coordinates 13
Laplacian in spherical coordinates 77
Laporte selection rule 204 369
LCAO 245
Least, action, principle of 37
Least, time, principle of 35
Legendre functions 78
Legendrian 77
Level (atomic spectra) 211
Level (atomic spectra), Hund rule 224 231
Level-shifter method 279
Lifetime, broadening 198
Lifetime, resonance 472
Ligand field, splitting parameter 262
Ligand field, theory 262
Light, electromagnetic radiation 514
Light, particles 4
Light, polarization 402 516
Light, propagation 34
Light, quantization 4
Light, reflection and refraction 35
LIMIT 203
Limited Cl 294
Line spectra 202
linear combination 10
Linear combination, atomic orbitals 245
Linear dependence 11
Linear independence 11
Linear molecule, Coriolis forces 353 354
Linear molecule, l-type doubling 354
Linear molecule, normal coordinates 344
Linear molecule, rotation 326
Linear molecule, vibrational angular momentum 354
Linear momentum, operator 11
Linear momentum, uncertainty 25 28
Linear momentum, wavefunction 47
Linear operator 14
Linear rotor 326
Linear Stark effect 236
Little orthogonality theorem (LOT) 141
Local density approximation 303
Local field 395
London, force 398
London, formula 392
Lorentz, force law 486
Lorenz — Lorentz formula 400
Low-spin complex 264
Lower bound 182
Lowering operator 101
LUMO 252
Lyman series 203
M-shell 222
Magnetic, dipole density 412
Magnetic, dipole moment 411
Magnetic, dipole transitions 205
Magnetic, field effect on molecules 411
Magnetic, field hamiltonian 418
Magnetic, field momentum operator 383 454
Magnetic, field strength 514
Magnetic, field vector potential 416
Magnetic, flux density 514
Magnetic, induction 412
Magnetic, moment nuclear 442T
Magnetic, moment orbital 206
Magnetic, moment spin 207
Magnetic, permeability 412
Magnetic, resonance parameters 427
Magnetic, susceptibility 411
Magnetic, susceptibility calculated 419
Magnetic, susceptibility Curie law 413
Magnetic, susceptibility currents 393
Magnetic, susceptibility diamagnetic 420
Magnetic, susceptibility Langevin 421
Magnetic, susceptibility Miss van Leeuwen ’s theorem 422
Magnetic, susceptibility molar 411
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