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| Atkins P.W., Friedman R.S. — Molecular Quantum Mechanics |
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| Предметный указатель |
 method 317
 -function 465
 -doubling 384 390
 -bonding 277
-line 242
-to- transition 391
 -line 242
-orbital 252
ab initio calculation 287
Accidental degeneracy 60
action 38 513
Active electron 309
Active orbital 309
Adjoint 550
Allowed transition 209
Alternant hydrocarbon 270
AMBER 333
AMI 331
Ammonia 269
Angular momentum commutation relations 100
Angular momentum eigenfunctions 108
Angular momentum eigenvalues 104
Angular momentum matrix elements 106
Angular momentum operators 98
Angular momentum operators, position representation 108
Angular momentum quantum number 79
Angular momentum, coupled 164
Angular momentum, quenched 439
Angular momentum, total 112
Angular node 81
Angular wavefunction 526
Anharmonic vibration 359
Anharmonicity 373 374
Anharmonicity constant 359
Annihilation operator 522
Anomalous Zeeman effect 243
Anti-Stokes lines 344
Antibonding orbital 257
antisymmetric 226 355
Antisymmetric stretch 366
Antisymmetrized direct product 154
Antitunnelling 54
Aromatic character 274
Associated Laguerre functions 87
Associated Legendre function 77 527
Associative multiplication 129
Asymptotic form 87 475
Atomic hydrogen spectrum 207
Atomic orbital 91
ATP 335
Aufbau principle 231
Austin model 1 331
Axis of improper rotation 124
Axis of symmetry 123
Background phase shift 493
Balmer series 5 208
Band gap 280
band theory 278
Barn 474
Barrier of finite width 52
Basis 132
Basis function orthogonality 534
Basis, dimension of 132
Basis, symmetry-adapted 147
Basis-set correlation energy 304
Basis-set superposition error 301
Basis-set truncation error 296
benzene 271 392
Benzenoid band 392
Birefringence 427 545
Bixon — Jortner theory 397
Black-body radiation 1
Bloch function 281
Bloch theorem 281
Block-diagonal 139
Bohr 288
Bohr atom 6
Bohr magneton 213 464
Bohr radius 88
Bond order 285
Bonding orbital 257
Born approximation 504 506
Born expansion 505
Born interpretation 22 43
Born — Oppenheimer approximation 249
Born — Oppenheimer approximation, breakdown 382
Borrowed intensity 393
Boson 226 353
Bound state 46
Boundary condition, cyclic 73
Boundary surface 91
Bra 16
Bracket notation 16
Brackett series 208
Branch 363
Breit — Wigner formula 494 508
Breit — Wigner resonance 495
Brillouin zone 284
Brillouin, L. 484
Brillouin’s theorem 306
building-up principle 231
Calculational accuracy and basis set 301
Canonical momentum 515
Canonical spinorbital 531
Carbon monoxide 265
Central field 84
Central potential 71 479
Central-field approximation 230
Centre of symmetry 123
Centrifugal distortion 349 379
Centrifugal distortion constant 349
Channel 497
CHARACTER 137
Character table 141
Character, invariance of 137
Charge density 543
CHARMM 333
Chromophore 390 391
CI 259 304
Circular birefringence 427
class 138
Classical limit 65 76
Classical motion 51
Clebsch — Gordan coefficient 117
Clebsch — Gordan series 114
Close-coupling approximation 501
closed channel 497
Closure approximation 179
Closure relation 34
Cluster operator 313
CNDO 329
Coefficient of spontaneous, emission 202 538
Coefficient of stimulated emission 201
Coefficient of stimulated, absorption 201 538
Cofactor 550
Column vector 551
Combination band 374
Combination principle 5
Commutation relation 20
Commutation relation, angular momentum 100
Commutation relation, reversal of 385
Commutator 13
Commute 13
Complementarity 6 26
Complementary observable 27
Complete active-space self-consistent field method 309
Complete neglect of differential overlap 329
Complete nuclear permutation-inversion group 357
Complete set 10
Completeness relation 33
| Complex conjugate 15 550
Complex orbital 92
Composite rotations 162
Composite systems 112
Composition of direct-product bases 152
Compound doublet 219
Compound singlet 116
Compton effect 5 8
Compton wavelength 5
Conduction band 280
Configuration 217
Configuration interaction 240 259
Configuration state function 303
Conical intersection 260
Conjugate elements 138
Conjugated -electron system 269 326
Connected contribution 314
Conrotatory path 399
Conservation laws 30
Conservation of orbital symmetry 399
Conserved quantity 30
Constant of the motion 30
Constant, anharmonicity 359
Constant, centrifugal distortion 349
Constant, fine-structure 215
Constant, force 61
Constant, Planck’s 2
Constant, rotational 347
Constant, Rydberg 5 207
Constant, spin-orbit coupling 215
Constant, Stefan — Boltzmann 2
Contact interaction 465
Contracted Gaussian function 298
Contraction scheme 299
Convergence 177
Convergence problem 290
Core hamiltonian 234 288
Coriolis force 376
Correlation 228 302
Correlation diagram 277
Correlation energy 304
Correlation problem 236
Correspondence principle 57
Coulomb gauge 442
Coulomb integral 221 254
Coulomb operator 235 289
Coulomb potential 84
Coulomb potential, hidden symmetry 95
Coulson — Rushbrooke theorem 270
Counterpoise correction 301
Coupled angular momenta 164
Coupled cluster singles and doubles 314
Coupled perturbed MCSCF, equations 324
Coupled picture 113
Coupled-channel approximation 501
Coupled-cluster method 313
Creation operator 522
Curie law 438
Curl 440 548
Current density 447 448 543
Curvature 44
Curvature, formal definition 45
Cyclic boundary condition 73
Cyclic polyene 272
Cycloaddition reaction 399 401
Cytochrome P 335
d orbital 91
d orbital, transformation of 152
d-type Gaussian 297
Davidson correction 307
Davisson and Germer experiment 7
DCI 306
De Broglie relation 6 48
Debye temperature 3
Debye theory of heat capacity 3
Decoupled 382
Decoupling 384
Degeneracy 59
Degeneracy and symmetry 159
Degeneracy, accidental 60
Degeneracy, degree of 160
Degeneracy, hydrogenic atom 94
Degenerate 11 160
Degenerate state perturbation theory 180
Degree of degeneracy 160
Delta-function 465
Density functional theory 316
Density matrix element 296
Density of states 199
Density, charge 543
Density, current 448 543
Density, dipole-moment 419
Density, flux 49 478 533
Density, overlap charge 257
Density, probability 23
Density, total electron 296
Derealization energy 271
Detailed balance 511
Detection frequency 474
Determinant 73 549
Dewar, M.J.S. 329
Dextrorotatory 428
DFT 316
Diagonal matrix 549
Diagonal matrix element 33
Diagonalization of hamiltonian 34
Diamagnetic 436 437
Diamagnetic contribution to shielding 456
Diamagnetic current density 450
diamagnetic susceptibility 445
Diatomic molecule 261
Dicarbon 264
Dielectric media 418
Diels — Alder reaction 402 405
Differential cross-section 474
Differential equation 62
Differential overlap 328
Diffusion equation 40
Dihydrogen 307
Dimension of basis 132
Dinitrogen 262
Dioxygen 262
Dipolar interaction 463
Dipolar vector potential 546
Dipole-moment density 419
Dirac bracket notation 16
Dirac delta-function 503
Dirac, P.A.M. 40 193
Direct product tables 154
Direct product, antisymmetrized 154
Direct product, symmetrized 154
Direct-product group 155
Direct-product representation 153
Direct-product representation, reduction of 153
Disconnected contribution 314
Dispersion force 414
Disrotatory path 399
Dissociation energy 359
Distribution, Planck 2 202
Divergence 548
Divergence of vector 440
Double-excitation amplitudes 313
Double-zeta basis set 299
Double-zeta plus polarization basis 299
Doublet 217
Doublet, compound 219
Doubling, 384 390
Doubling, inversion 378
Doubling, l-type 377
Doubly excited determinant 303
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