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| Atkins P.W., Friedman R.S. — Molecular Quantum Mechanics |
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| Предметный указатель |
Duality 6
Dulong and Petit’s law 3
Dynamic polarizability 423
Dynamic polarizability, volume 425
Dynamical correlation 305
Eckart potential barrier 55
Effect, Compton 5 8
Effect, nuclear hyperfine 383
Effect, Paschen-Back 245
Effect, photoelectric 4
Effect, Ramsauer — Townsend 511
Effect, Stark 242
Effect, Zeeman 242
effective mass 358
Effective nuclear charge 229
Effective potential energy 85
Ehrenfest’s theorem 32
Eigenfunction 10
Eigenfunction as a product 220
Eigenfunction, angular momentum 108
Eigenstate 18
Eigenstate, orthogonality of 19
Eigenvalue 10 551
Eigenvalue equation 10 551
Eigenvalue, angular momentum 104
Eigenvalue, reality of 18
Eigenvector 551
Einstein coefficient, spontaneous emission 202
Einstein coefficient, stimulated absorption 201
Einstein coefficient, stimulated emission 201
Einstein temperature 3
Einstein theory of heat capacity 3
Elastic scattering 473
Electric dipole operator 209
Electric dipole transition 537
Electric dipole transition moment 342
Electric displacement 543
Electric field strength 543
electric polarizability 409
Electric quadrupole transition 211
Electric susceptibility 419
Electrical anharmonicity 362
Electrocyclic reaction 399 403
electromagnetic field 537 543
Electron correlation 302
Electron density 317
Electron slip 384
Electron-electron coupling 462
Electron-nucleus coupling 462
Ellipsoidal coordinate 251
Energy flux 538
Energy, classical electromagnetic field 537
Energy, first-order correction 172
Energy, harmonic oscillator 62
Energy, one-electron orbital 235
Energy, quantization 2
Energy, rotating, vibrating molecule 362
Energy, rotational 345
Energy, second-order correction 175
Energy, third-order correction 434
Energy, vibrational 357 360
Energy, zero-point 57
Energy-time uncertainty relation 30
Equation, differential 62
Equation, diffusion 40
Equation, eigenvalue 10 551
Equation, Euler — Lagrange 514
Equation, Hartree — Fock 289 528
Equation, integral scattering 504
Equation, Kohn — Sham 318
Equation, Maxwell 543 544
Equation, partial-wave 480
Equation, perturbed Hartree — Fock 324
Equation, radial wave 525
Equation, Roothaan 294
Equation, Rosenfeld 431
Equation, Schrodinger 23
Equation, secular 182 551
Equation, simultaneous 551
Equation, time-dependent Kohn — Sham 320
Ethene 269
Ethene-butadiene cycloaddition 405
Euler — Lagrange equation of motion 514
Euler’s constant 528
Euler’s relation 25
Exchange integral 223 330
Exchange operator 235 289
Exchange-correlation energy 317
Exchange-correlation functional 319
Exchange-correlation potential 318
Excitance 1
Excited states of helium 222
Exclusion rule 372
expectation value 20
Expectation value of r and 1/r 94
Exponential integral 528
Extended Huckel theory 274
f orbital 94
Factorization 521
FEMO 69
Fermat’s principle of least time 36
Fermi contact interaction 465
Fermi heap 223
Fermi hole 223 239
Fermi resonance 375
Fermion 226 353
Fermi’s Golden Rule 200
Feynman diagram 195
Feynman, R.P. 195
Figure axis 347
Fine structure 212 462
Fine-structure constant 215
Fine-structure of spectra 216
First overtone 362
First-order correction to the energy 172
First-order correction to wavefunction 174
First-order JWKB approximation 485
Flow chart 127
Fluctuation 412
Fluctuation-dissipation theorem 412
Fluorescence 398
Flux density 478 533
Fock matrix 294
Fock operator 289
Forbidden transition 209
force constant 61
Force constant of bond 349
Force constant, generalized 365
Force field 333
Force-constant matrix 541
Franck — Condon factor 388
Franck — Condon principle 386
Free electron molecular orbital model 69
Free particle 47
Frequency offset 198
Frontier orbitals 263
Full CI 304
Full rotation group 161
Functional 316
Functional derivative 320
Fundamental progression 387
Fundamental transition 369
g-factor 213 244
g-value in ESR (EPR) 459
GAMESS 336
Gauge invariance 442
Gaussian basis set 300
Gaussian-type orbital 297 324
Generalized force constant 365
Generalized gradient approximation 319
| Generator of infinitesimal rotations 162
Geometrical properties 162
Gerade 257
GOT 142
Goudsmit, S. 110
Gradient 548
Gradient approximation 319
Gradient method 321
Great orthogonality theorem 142
Green’s function 503 532
Gross selection rule 343 364
Group multiplication table 130
Group theory 130
Group theory, molecular vibration 369
Group theory, transition dipole moment 209
Group theory, vanishing of matrix elements 177
Group velocity 519
Group, definition of 129
GTO 297 324
Hamilton, W.R. 14 36
Hamiltonian 72 76
Hamiltonian operator 14
Hamiltonian, core 288
Hamiltonian, diagonalization of 34
Hamiltonian, invariance of 159
Hamiltonian, rotational 347
Hamilton’s principle 58 513
Handy, N.C. 324
harmonic oscillator 60
Harmonic oscillator, energy 62
Harmonic oscillator, matrix element 41 64
Harmonic oscillator, polarizability 410
Harmonic oscillator, properties 64
Harmonic oscillator, selection rule 361
Harmonic oscillator, solution by factorization 521
Harmonic oscillator, standard solution 523
Harmonic oscillator, wavefunction 62 64
Hartree 288
Hartree — Fock equations 289 528
Hartree — Fock limit 296
Hartree — Fock method 289
Hartree — Fock orbital 234
Hartree — Fock self-consistent field method 288
Hartree, D.R. 234
head 363
heat capacity 3
Heat capacity, Debye theory 3
Heat capacity, Einstein theory 3
Heisenberg uncertainty principle 7
Heisenberg, W. 27
Helicity 210
Helium 219
Helium, excited states 222
Helium, spectrum of 224
Hellmann — Feynman theorem 188
Hermann — Mauguin system 124
Hermite polynomial 62 361
Hermitian conjugate 106 521
Hermitian matrix 550
Hermitian operator 17
Hessian matrix 322
Heteronuclear diatomic molecule 265
Hidden symmetry 60 61
Hidden symmetry, Coulomb potential 95
High-spin complex 276
HMO 326
Hoffmann, R. 401
Hohenberg — Kohn theorem 317
Homo 263
Hooke’s law 61
Horizontal plane 123
Huckel approximation 270 326
Humphreys series 208
Hund coupling cases 382
Hund, F. 239
Hund’s case (a) 383
Hund’s case (b) 383
Hund’s case (c) 384
Hund’s case (d) 384
Hund’s rule 231
Hund’s rules 239
hydrogen molecule 258
Hydrogen molecule-ion 251
Hydrogen, spectrum of 218
Hydrogenic atom 84
Hydrogenic atom, degeneracy 94
Hydrogenic atom, energy 88
Hydrogenic atom, radial wavefunction 89
Hydrogenic radial wavefunction 88
Hyperfine structure 462
Hyperpolarizability 408
Hypervirial theorem 517
Identity 123
Identity operation 123
Improper rotation 124
Inactive orbital 309
Incident flux 474
Incoming wave 52
INDO 330
Inelastic collision 498
Inelastic scattering 473
Infinitesimal rotations, generator of 162
Infrared active 369
Insulator 281
Integral scattering cross-section 474
Integral scattering equation 504
Integral, Coulomb 221 254
Integral, exchange 223 330
Integral, exponential 528
Integral, molecular 527
Integral, normalization 15
Integral, overlap 254
Integral, resonance 254
Integrated absorption coefficient 539
Integrated molecular orbital + molecular mechanics 335
Intensity 538
Intensity borrowing 394
Intercombination band 395
Intercombination transition 392
Intermediate neglect of differential overlap 330
International System 124
Intersystem crossing 398
Inverse 550
inversion 123
Inversion doubling 378
Inversion frequency 378
Ionization energy 208 232
Irreducible representation 141
Jahn — Teller theorem 277
Jeffreys, O.H. 484
jj-coupling 241
JWKB approximation 484
K-shell 229
Ket 16
Kinetic energy operator 14
Kohn — Sham equation 318
Kohn — Sham orbital 317
Kohn, W. 317
Koopmans’ theorem 236
Kramers, H. 484
Kronecker  16 550
Kronig — Penney model 282
Kuhn — Thomas sum rule 413 540
L-shell 229
l-type doubling 377
Laevorotatory 428
Lagrangian 513
Lamb formula 457
Lamb shift 218
Lambda-doubling 384 390
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