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| Gray C.G., Gubbins K.E. — Theory of molecular fluids |
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| Ïðåäìåòíûé óêàçàòåëü |
Ab initio calculations of potentials 27
Ab initio calculations of potentials of multipole moments and polarizabilities 564—565 569 572—573
Absorption coefficients 569
Adiabatic approximation 91
Adiabatic compressibility 197
Aliene 64 590
Alignment function 169
Ammonia 35 63 586
Angular correlation parameters  169 238—240 386 397 403—405
Angular gradient operator 448 462
Angular momentum and kinetic energy 150
Angular momentum operator 445 461
Angular momentum relation to canonical momenta 150 210—212
Angular velocity 210 609 615
Anisotropic fluid 143 163 169
Appell function 108
Argon 6 15 17 33 415 577
Associated Legendre function 443—444 456
Association 101
Asymmetric top molecule, definition 150
Asymptotic expansions 114 230
Atom dipoles 567
Atom-atom interactions 79 106—114
Atom-dipole model 72
Average molecular kinetic energy 156
Average statistical mechanical 164 188 192 523
Average time 164 602
Axially symmetric molecules 61 63
Axilrod — teller dispersion potential 14 15 127—128
Baker — hausdorff identity 224 234 245
Barker — pople reference system 254 258 321
Basis set problem 564
benzene 6 7 33 35 37 565 572 586
Bessel function 218 528
Biedenharn — Elliott identity 504
Biological molecules 95
Body-fixed axes 40 60 459 568
Bogoliubov — born — green — kirkwood — yvon (bbgky) hierarchy 202—203 428
Bohr magneton 30 574
Bohr radius 30 574
Boltzmann factor 523
Bond length 7 8 36 399
Bond length reduced 36 112 277 279 400 403
Bond polarizability 573
Bond vibration 7
Bond-dipole model 72
Born — Oppenheimer approximation 91
Bosons 9 245
Buckingham unit for quadrupole moment 575
canonical ensemble 3 144
Canonical momenta 149 210—12
Cell theory 2
Central force model 412—14
Centre of charge 72
Centre of dipole 72 118
Centre of mass 9 29 71 150 615
Centre of molecule, choice of 29 150 158 615
Charge 50
Charge density definition 46
Charge density electron 28
Charge density electronic contribution 56
Charge density for isolated molecule 120
Charge density nuclear contribution 56
Charge transfer (chemical bonding) 100—101
Chebyshev polynomial expansions 137
Chemical interactions 101
chemical potential 187
Classical approximation 8—13 143
Classical limit of partition function 9 224—237
Clausius — mossotti function 377
Clebsch — Gordan coefficients 39 441 471—476
Clebsch — gordan coefficients abbreviated notation 475
Clebsch — gordan coefficients and 3
Clebsch — gordan coefficients orthogonality (unitarity) 473
Clebsch — gordan coefficients selection rules 472
Clebsch — gordan coefficients special values 475—476
Clebsch — gordan coefficients sum rules 473—474
Clebsch — gordan coefficients symbols 473
Clebsch — gordan coefficients symmetry properties 472
Clebsch — gordan coefficients tables and formulae 476
Collision-induced absorption 96 541 567 573
Collision-induced light scattering 541 570 573
Colloids 95
Commutation relations 228 230 605 611
Commutation relations for angular momentum operators 234 447 461
Commutator 157 225 605 611
Complete set of generalized spherical harmonics 464
Complete set of spherical harmonics 450
Complete set of states 523
Complexes 101
Compressibility adiabatic 197
Compressibility equation of state 169 199 202 237
Compressibility hierarchy 199
Compressibility isothermal 169 174 298
Computer simulation 3
Condon and shortley phase convention 442
Configuration interaction method 92 101 564
Configurational energy 164 372
Contour plots for charge density 28
Contour plots for intermolecular potentials 31
Convex bodies 289
Convolution, Fourier transform of 185 218 344
Corrected hypernetted chain approximation 390
Corrected linearized hypernetted chain approximation 390 393 431
Corrected mean spherical approximation (cmsa) 355
Corrected percus — yevick theory 390 435
Correlation function angular pair 144 164—166
Correlation function centres 162 166—7 272—4 277—9 286 289
Correlation function density expansion 206—209
Correlation function direct 170—3 237—240
Correlation function direct in k-space 177—178
Correlation function direct, density expansion of 343
Correlation function intramolecular 398—399 409
Correlation function limiting (large r) behaviour 166—169 171—172 191
Correlation function of order h 160—161 191 257
Correlation function site-site 144 173—178 397—414
Correlation function spherical harmonic coefficients of 144 180—184
Correlation function total 170—173
Correlation function uniqueness theorem for pair 178—180
Corresponding states correlations 302—303
Corresponding states correlations, shape parameter 303
Cosine law 451
Cotton — Mouton effect 566 570
Coulomb's law 46 574
Critical point 16
Cubic harmonics 66
Deboer parameter 10
DeBroglie wavelength 9 158
Debye theory for dielectric constant 376—377
Debye units for dipole moment 575
Degeneracy 147
Delta function see “dirac delta function”
Density expansion of correlation functions 206—209
Density expansion of thermodynamic properties 208—210
Density operator (or matrix) 524
Depolarization ratio 570—571
Depolarized light scattering 144 405 477 544 570—571
Determinant 533
Diagrams see “graph notation”
dielectric constant 144 169 174 237 249 397 405 541 565 569
Dielectric constant measurements 565 569
Dielectric constant theory 360—361 374—377 405 410
Differential light scattering 493—495
Diffraction measurements see “structure factor”
Dimers, gas 83—84
Dipole field tensor t 51 124—125 306—307 313
Dipole moment induced 85
Dipole moment mean total 307
Dipole moment methods of measurement 565—566
Dipole moment sign of 565
| Dipole moment total 124 306—307
Dipole moment units for 574—575
Dipole moment values of 577—592
Dipole-dipole interaction 78 82—83 496
Dipole-quadrupole interaction 78 83
Dirac delta function 524—526
Dirac notation 148 522
Direct correlation function density hierachy for 199
Direct correlation function equations for structural properties 237—240
Direct correlation function equations for thermodynamic properties see also “correlation function direct” 237—240
Direction cosines 469—470
Dispersion and frequency dependence of polarizability 572
Dispersion interactions, three-body see also “intermolecular interactions dispersion”
Distribution function  derivative of 203—204
Distribution function  derivative of 202—3 204
Distribution function (contd.) in grand canonical ensemble 187—192
Distribution function centres 162
Distribution function configurational 154 190 192
Distribution function density derivative of 197—200 204
Distribution function factorization of 148—156
Distribution function for mixtures 204—206
Distribution function generic 160—170 190—192
Distribution function hierarchy equations for 192—204
Distribution function in canonical ensemble 145—180
Distribution function r derivative of 202—203 204
Distribution function radial 162
Distribution function reduced 159—161
Distribution function separation into classical and quantal parts 148—149
Distribution function single molecule 154—156
Distribution function specific 159—160
Distribution function temperature derivative of 200—201 204
Distribution function thermodynamic derivatives of 197—202 204 222—4
Distribution function volume derivative of 201—202 204 222—224
Distribution law canonical ensemble 145
Distribution law grand canonical ensemble 187—188
Drude harmonic oscillator model 97 539
Dumbells, hard 33—34 276—284 286
Dynamic fields 52 57
electric field 46 51
Electric field dynamic 73
Electric field interaction with charge cloud 72—76
Electric field outside a charge distribution (multipole expansion) 51
Electron exchange 30 91
Electron gas model 92 101
Electrostatic energy, total 124
Electrostatics, review of 46—48
Ellipsoids, hard prolate 289
Entropy absolute 146
Entropy at absolute zero 147
Equation of state 267 283 294 296
Equation of state  -route 346 372 394
Equation of state a -route 372 393
Equation of state canonical expression 147
Equation of state generalized van der waals 317
Equation of state grand canonical expression 190
Equation of state p-route 346 372 393
Equation of state u-route 373 394
Equipartition theorem 156 611 612
Equipartition theorem quantum corrections to 156 235—237
Equipotential surfaces 31 51
ethylene 7 59 159 572 590
Euler angles 29 40 459—60
Euler — Maclaurin formula 231
Excitation energy 92
Excitation energy, average 92—93
Factorial, double 73 443 456
Factorial, shifted 108
fermions 9 245
Field due to charge distribution 48—58
Field gradient induced birefringence 541
Field lines 51 52
Fine structure constant 30
Fluctuation density 196
Fluctuation energy 196
Fluctuation formulae 192—204
Fluctuation pressure 197
Force on molecule due to electric field 73—74
Fourier transform 212 416
Fourier transform of a convolution 218
Fused hard sphere fluid 399
Fused hard sphere potential 38
Gases moderate density 1
Gases perfect see also “virial coefficients”
Gaunt's formula 452
Generalized mean field theory (gmf) 341 354 359 377 379—397
Generalized mean field theory and multi-body induction 386
Generalized mean field theory corrections 391—393
Generalized mean field theory derivation 387—390
Generalized mean field theory electrolytes 386
Generalized mean field theory equivalence to lhnc 390—391
Generalized mean field theory mixtures 386
Generalized mean field theory non-axial multipole effects 386
Generalized mean field theory thermodynamics see also “linearized hypernetted chain theory and single superchain theory”
Generalized mean spherical approximations (gmsa) 355 373
Generalized parseval theorem 395—397 526—527
Generalized spherical harmonics 39
Generalized spherical harmonics invariant combinations of 39 483
Generating function, Legendre polynomials 53
Gibbs — Duhem equation 188
Gibbs — Helmholtz equation 145
Gradient operator 448 521
Gradient operator angular 448 462
grand canonical ensemble 3 144 187—192
Grand partition function 187
Graph notation 207 343 387
Group 465 512
Group representation 465
Gyromagnetic tensor 566
Hamiltonian function 149
Hamiltonian operator 148 224 523
Hankel transform 185 218—219
Hard sphere fluid 249 344 419
Hartree — Fock method see also “self-consistent field method” 101 120 128 564
heat capacity 196
Heat of sublimation 567
Heisenberg equation of motion 605 611
Heisenberg uncertainty principle 151 156
Hellmann — feynman theorem dynamical 92 100 134 543 562
Hellmann — feynman theorem statistical mechanical 236 247 606 613
Helmholtz free energy 145 147 606
Helmholtz free energy in terms of pair correlation function 370
Hermitian operator 445 562
Hexadecapole moment 52 57 65—67
Hexadecapole moment methods of measurement 567 569
Hexadecapole moment units for 574—575
Hexadecapole moment values of 577—592
Higher polarizabilities see also “polarizability a 561 573
Hilbert space 522
Hohenberg — Kohn theorem 134
Homogeneous fluid 143 163
Hydrogen bonding 35 101
Hydrogen chloride 6 7 17 71 112 298 572 579
Hypernetted chain theory 2 342—344 347 392—393 405
Hypernetted chain theory heuristic derivation 343
Hypernetted chain theory thermodynamics for 423—426
Hypernetted chain theory use in perturbation theory see also “corrected hypernetted chain theory”
Hyperpolarizability 540—541
Hyperpolarizability methods of measurement 573
Hyperpolarizability values of 573
Hypervirial theorems 10 11 230 607—611
Hypervirial theorems angular 230 608
Hypervirial theorems classical 607—611
Hypervirial theorems quantum 611 614
Ideal gas 158 189
Ideal mixture 205
Indirect correlation between molecules 170 343
Induced birefringence 566 573
Induction energy 538 541—2
Induction interactions 85—91 304—315 509—510 550—560
Induction interactions field-gradient terms 540—541
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