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| Ïîèñê ïî óêàçàòåëÿì |
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| Prigogine I. (ed.), Rice S.A. (ed.) — New Methods in Computational Quantum Mechanics |
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| Ïðåäìåòíûé óêàçàòåëü |
Correlation functions, Redfield equation solutions, classical bath models 91—93
Correlation functions, trial wavefunction calculations 12—14
COSMO techniques, semiempirical molecular orbital theory 736—737
Coulomb interactions, semiempirical molecular orbital theory 721—722
Coulomb interactions, special-purpose applications 734—737
Coupled cluster (CC) method, trial wavefunctions 11
Coupled cluster singles and doubles (CCSCD) technique, transition metal electronic structure, benchmark testing 338—345
Coupled cluster singles and doubles (CCSCD) technique, transition metal electronic structure, geometries 346—348
Coupled-perturbed Hartree — Fock (CPHF) equations, semiempirical molecular orbital theory 745—747
Covalent systems, tight-binding molecular dynamics (TBMD), algorithms and force calculations 660—666
Covalent systems, tight-binding molecular dynamics (TBMD), applications 666—682
Covalent systems, tight-binding molecular dynamics (TBMD), current research 682—695
Covalent systems, tight-binding molecular dynamics (TBMD), energy models 654—660
Covalent systems, tight-binding molecular dynamics (TBMD), overview 651—654
Covalent systems, tight-binding molecular dynamics (TBMD), transferability issues 695—697
Cowan, R.D. 349(21) 361(21) 385
Cowley, E.R. 139(27—28) 215 652(11) 667(11) 698
Crabtree, R.H. 362(43) 385
Cramer, C.J. 255(57) 326 734(166) 735(166 185) 736(166 185 215—220) 737(221) 754—756
Craze, G.-A. 741(238—239) 756
Creation-annihilation boson operators, U(2) algebraic model 484
Cremaschi, P. 25(69) 37
Cremer, D. 710(45) 750
Cross, P.C. 549(40) 647
Csaszar, P. 713(65) 751
Cuccoli, A. 139(29—40) 140(34) 154—155(34) 157(40) 159(34 40) 207(34) 215
Cullum, J.K. 96(75) 133
Cummins, P.L. 732—733(154) 754
Cundari, T.R. 371(59) 386
Curl, R.F. 714(67) 718(98) 751—752
Curtiss, L.A. 341(16—17) 384
Curtiss, L.S. 744(247) 757
Cyanide compounds, electronic spectroscopy, CASPT2/CASSCF techniques 306—309
Cyanide compounds, transition metal compound spectroscopy, near-degeneracy effects and active space selection 294—301
Cyclopentadiene (CP), multiconfigurational second-order perturbation theory (CASPT2), interacting double bonds 263
d Orbitals, transition metal structure, first-row transition metals 365—371
d Orbitals, transition metal structure, second-row transition metals 348—359
d Orbitals, transition metal structure, size as factor 348
d Orbitals, transition metal structure, third-row transition metals 359—365
Dai, D. 362(42) 385
Damped core technique, core electrons, quantum Monte Carlo (QMC) 16—17
Daniel, C. 302(192) 309(197) 330
Dannacher, J. 284(149) 329
Darling — Dennison interaction, three-dimensional algebraic models, Fermi resonances, anharmonic couplings 600—601
Darling, B.T. 600(77) 648
Darwin terms, CASPT2/CASSCF techniques, relativistic effects in, transition dihalides 304—306
Darwin terms, CASPT2/CASSCF techniques, relativistic effects in, transition metal compounds 290
Darwin terms, transition metal structure, second-row transition metals 349
Davenport, R.C. 738(229) 756
Davidson, E.R. 8(84) 37 228(16—17) 229(18) 325
Davidson, M.M. 406(62) 427(62) 449
Davies, E.B. 87(56) 98(56) 132
Davis, L.P. 747(264) 757
Davison, B.N. 680(109) 701
Davison, E.R. 280(137) 328
Daw, M.S. 684—685(121) 702
Dawber, P.G. 463(13) 646
de Bruijn, S. 729(136—137) 753
de Shalit, A. 497(31) 647
de Vries, A.J. 737(228) 756
Deaven, D. 680—681(112) 693—694(132) 695(112) 701—702
Decius, J.C. 431(201) 453 549(40) 647
Dedieu, A. 335(1) 384
Degeneracy group, algebraic models, molecular spectroscopy, dynamical symmetries 464—468
Degeneracy group, algebraic models, molecular spectroscopy, Lie algebra 479
Degeneracy group, algebraic models, one-dimensional algebraic models, Majorana symmetry adaptation, multiple oscillators 540—547
Deisenhofer, J. 65(56) 76
DeKock, C.W. 306(196) 330
Del Bene, J. 706(30) 711(30) 750
Delcourt, M.O. 286(155) 329
DeLeo, G. 681(114) 701
Delon, A. 645(108) 649
Demchenko, A.P. 276—277(114) 282—284(114) 328
Denis, J.-M. 263(90) 327
Dennington, R.D. 706(24) 709(24) 713(24) 744(24) 750
Dennison, D.M. 600(77) 648
Density functional theory (DFT), semiempirical molecular orbital theory 747—749
Density functional theory (DFT), semiempirical molecular orbital theory, calculations 712—714
Density functional theory (DFT), semiempirical molecular orbital theory, parametrization 742—744
Density functional theory (DFT), semiempirical molecular orbital theory, quantum mechanics/molecular mechanical hybrids 738—742
Density functional theory (DFT), transition metal compound structure, applications 376—382
Density functional theory (DFT), transition metal compound structure, first-row transition metals 368—371
Density functional theory (DFT), transition metal compound structure, future trends 383—384
Density functional theory (DFT), transition metal compound structure, overview 335 341—345
Density functional theory (DFT), transition metal compound structure, second-row transition metals 355—359
Density matrix, Redfield equation solutions, canonical transformation of system-bath coupling strength 112—113
Density matrix, Redfield equation solutions, DNA/metal complex long-range electron transfer 101—102
Density matrix, Redfield equation solutions, semiconductor-like electron transfer 110—111
Density matrix, tight-binding molecular dynamics (TBMD), electronic structure calculations 684—689
DePristo, A.E. 426(181) 430(181) 452
Destombes, J.-L. 263(90) 327
Deutch, J.M. 83(50—51) 132
DeVault, D. 110(93) 133
Dewar, M.J.S. 703(3 9 11) 706(19 21 23 32) 707(19) 708(19 39) 709(3 11 21 23 42—43) 713(3 11 21 23 43) 720(3) 721—722(19 21) 723(19 21 23 39) 724(43) 728(19 21) 730(19) 731(19 21) 743(19) 744(19 23) 745(250—252) 747(21) 749—750 757
Dewitt-Morette, C. 136(14) 215
DFTG technique, transition metal electronic structure, second-row transition metals 355—359
DGAUSS program, semiempirical molecular orbital calculations 712—714
Di Bernardo, S. 278(130) 328
Diagrammatic representation, centroid density, numerical examples 160—162
Diagrammatic representation, centroid density, principles 143—146
Dianoux, A.J. 48(35) 75
Dick, B. 207—272(103) 327
Diederich, F. 678(87) 700 716(79) 718(79) 751
Diedrich, D.L. 26(78) 37
Dieperink, A.E.L. 576(69) 586(69) 633(104) 648—649
Diercksen, G.H.F. 710(46) 750
Diffuse interstellar absorption (DIB), multiconfigurational second-order perturbation theory (CASPT2) 286
Diffusion coefficient, Brownian particle diffusion, real-time QMC techniques 71—72
Diffusion Monte Carlo (DMC), atomic core treatment 15
Diffusion Monte Carlo (DMC), extended systems 32
Diffusion Monte Carlo (DMC), nonlocal pseudopotentials and 18—22
Diffusion Monte Carlo (DMC), path-integral Monte Carlo (PIMC), compared with 9—10
Diffusion Monte Carlo (DMC), pseudo-Hamiltonian approach 18
Diffusion Monte Carlo (DMC), summary of 6—9
Diffusion Monte Carlo (DMC), trial wavefunctions 11
Dijkman, J.P. 737(228) 756
Dillet, V. 736(206) 755
DiMagno, T.J. 68(65 68) 76
Dimethyl-aminobenzonitrile (DMABN), multiconfigurational second-order perturbation theory (CASPT2), solvation effects 256—257
Dipole operators, one-dimensional algebraic models 560—566
Dipole operators, three-dimensional algebraic models 611—615
Dirac — Fock approximation, quantum Monte Carlo (QMC) calculations 27
Direct-diagonalization (DD) algorithm, tight-binding molecular dynamics (TBMD), electronic structure calculations 684
Discretization techniques, real-time path integration, quantum Monte Carlo analysis 51—54
Discretized path-integral representation, partition functions 137—138
Dispersed polaron method, Redfield equation solutions, classical bath models 92—93
Dissociation energies, transition metal structure, second-row transition metals 349—359
Distance dependence, DNA/metal complex long-range electron transfer, Redfield equation solutions 106—109
Distance independence, DNA/metal complex long-range electron transfer 107—109
Distinguished coordinate reaction paths, potential energy surfaces (PES), interpolation surfaces 435
Distinguished coordinate reaction paths, potential energy surfaces (PES), overview 403—404 406—407
Distinguished coordinate reaction paths, potential energy surfaces (PES), potentials for 413—414
Dixon, D.A. 717(82—85) 752
DMA/metal complex, Redfield equation solutions, Hamiltonian system 102—104
DMA/metal complex, Redfield equation solutions, long-range electron transfer 101—112
DMA/metal complex, Redfield equation solutions, Marcus theory connections 111—112
DMA/metal complex, Redfield equation solutions, semiconductor electron transfer 110—111
DMA/metal complex, Redfield equation solutions, temperature/distance dependence 106—109
DMA/metal complex, Redfield equation solutions, time-dependent results 104—106
DMA/metal complex, Redfield equation solutions, vibrational and electronic fluctuations 109—110
Dobosh, P.A. 706(31) 750
Dodson, B.W. 652(7) 698
Dolg, M. 17(41) 36
Doll, J.D. 42(15—16) 47(15) 74 136(19—20) 137—138(19) 142(19) 153(19) 155(19) 180(67) 181—182(19) 207(114) 208(19) 212(19) 215—216 21
Domcke, W. 45(32) 75
Dominicis, C.D. 145(54) 152(54) 216
Donnelly, R.A. 734(177) 754
Donor-bridge dynamics, DNA/metal complex long-range electron transfer 109—110
Doren, D. 207(117) 218
Dornblaser, B.C. 96(74) 133
| Dorofeeva, O.V. 305(193) 330
Dorsey, A.T. 48(34) 49(34) 75 114(107) 134
Double-shell effect, transition metal compound spectroscopy, CASPT2 techniques, near-degeneracy effects and active space selection 296—301
Double-shell effect, transition metal compound spectroscopy, CASPT2 techniques, transition dihalides 301—306
Double-well systems, real-time QMC techniques, electron transfer (ET) reactions 60—64
Double-zeta plus polarization (DZP), multiconfigurational second-order perturbation theory (CASPT2), organic molecule spectroscopy 250—251
Double-zeta plus polarization (DZP), transition metal electronic structure, applications 378—379
Double-zeta plus polarization (DZP), transition metal electronic structure, benchmark testing 339—345
Double-zeta plus polarization (DZP), transition metal electronic structure, geometries 346—348
Double-zeta plus polarization (DZP), transition metal electronic structure, second-row transition metals 350—359
Doubleday, C. 401(45) 418(127) 419(135 137) 448 451
Doverstal, M. 354—355(31) 382(31) 385
Draayer, J.P. 604(82) 648
Drabold, D. 684(123 127) 685(123) 702
Dresselhaus, G. 661(30) 699
Dresselhaus, M.S. 661(30) 699
Du, M. 68(65) 76
Dual tight-binding (TB) particle, Brownian particle diffusion, real-time QMC techniques 70—72
Duchovic, R.J. 393(14) 422(14) 447
Duebak, H.R. 567(53) 647
Duguay, B. 747(261) 757
Dumez, B. 248(41) 277(41) 302(41) 305(195) 308(41) 326 330
Dunbar, R.C. 284(142—144) 286(163—164) 329
Dunham expansion, molecular spectroscopy 458
Dunham expansion, one-dimensional algebraic models, two oscillators, anharmonic coupling 527—531
Dunham expansion, three-dimensional algebraic models, linear triatomic molecules 593—598
Dunham expansion, three-dimensional algebraic models, rotational spectroscopy 604—610
Dunham expansion, three-dimensional algebraic models, rovibrator coupling, bent triatomic molecules 590—592
Dunham expansion, U(2) algebraic model 488—494
Dunham expansion, U(4) algebraic model 505—511
Dunham expansion, vibron models of dynamical symmetry 482—484
Dunham, j.l. 458(1) 482(1) 646
Dunn, T.M. 277(126) 328
Dunning, J.T.H. 391(10) 419(144) 422(162) 447 451—452
Durand, P. 719(101) 752
Dutton, P.L. 101(87) 133
Duval, M.-C. 363(44) 385
Duyvejonck, E. 301(191) 330
Dyall, K.G. 229(19) 325
Dyall, K.J. 364(45) 385
Dynamical bottlenecks, potential energy surfaces (PES), reaction path dynamics 418—419
Dynamical correlation, centroid density, quantum transition-state theory (QTST) 205—207
Dynamical correlation, centroid density, trial wavefunction calculations 12
Dynamical properties, centroid density 162—204
Dynamical properties, centroid density, algorithms for CMD 180—191
Dynamical properties, centroid density, centroid molecular dynamics (CMD) method 166—180
Dynamical properties, centroid density, effective harmonic theory 164—166
Dynamical properties, centroid density, numerical examples and applications of CMD 191—204
Dynamical sign problem, quantum Monte Carlo analysis, blocking strategy 45—48
Dynamical sign problem, quantum Monte Carlo analysis, quasiclassical degrees of freedom 54—57
Dynamical sign problem, quantum Monte Carlo analysis, real-time QMC techniques 40—43
Dynamical symmetries, algebraic models 462—511
Dynamical symmetries, algebraic models, Lie algebras 468—479
Dynamical symmetries, algebraic models, overview 462—468
Dynamical symmetries, algebraic models, U(2) model 484—494
Dynamical symmetries, algebraic models, U(4) model 494—511
Dynamical symmetries, algebraic models, vibron model 480—511
East, A.L.L. 404(61) 425(179) 449 452
Ebata, T. 429(194) 453
Ebata, Y. 680(103) 701
Eberly, J.H. 80(31) 132
Eckart barrier potential, centroid density 161—162
Eckern, U. 70(73) 76
Economou, E.N. 146(58) 216
Effective bath coordinates (EBCs), canonical transformation of, bath cutoff frequency 126—127
Effective bath coordinates (EBCs), canonical transformation of, polaron transformation of Hamiltonian 123—125
Effective bath coordinates (EBCs), canonical transformation of, system-bath coupling strength 121—127
Effective potential theory, centroid density, basic formulations 136—140
Effective potential theory, centroid density, renormalization of diagrams 148—153
Effective potential theory, centroid molecular dynamics (CMD) 168—169
Egger, R. 43(24 27—29) 48(27 29) 49(29) 50(24 37) 51(24) 55(27 42) 56(24) 57(27) 58(29) 61(37) 65(28) 66(28) 70(29) 71(29) 72(78) 75—76 79(14) 113(14) 131 207(100) 217
Ehlers, A.W. 371(60) 386
Ehlich, R. 747(258) 757
Eigenvalue equations, multiconfigurational second-order perturbation theory (CASPT2), zeroth-order Hamiltonian 232
Eisele, G. 429(192) 453
Eksterowicz, J.E. 741(241) 756
Elber, R. 401(47) 406(47) 448
Elbert, S.T. 408(69—70) 415(70) 426(70) 430(69—70) 449
Electromagnetic transition intensities, one-dimensional algebraic models 556—566
Electromagnetic transition intensities, three-dimensional algebraic models 610—615
Electron absorption (EA), linear conjugated polyenes (LCP) 284—285
Electron affinity, CASPT2 232
Electron affinity, transition metal atoms 29
Electron transfer (ET) reactions, heterogeneous transfer, path-integral quantum transition-state theory (PI-QTST) 210—212
Electron transfer (ET) reactions, real-time QMC techniques, centroid quantum transition-state theory 59—64
Electron transfer (ET) reactions, Redfield equation solutions, long-range transfer in DNA/metal complexes 101—112
Electronic fluctuations, DNA/metal complex long-range electron transfer 109—110
Electronic spectroscopy, organic molecules, advantages of CASPT2 247—248
Electronic spectroscopy, organic molecules, ANO basis sets 248—251
Electronic spectroscopy, organic molecules, carbonyl compounds formaldehyde and acetone 258—263
Electronic spectroscopy, organic molecules, interacting double bonds methylene-cyclopropene 263—269
Electronic spectroscopy, organic molecules, interacting fragments biphenyl and bithiophene 269—276
Electronic spectroscopy, organic molecules, problems and limitations with CASPT2 251—255
Electronic spectroscopy, organic molecules, protein chromophore spectroscopy 276—284
Electronic spectroscopy, organic molecules, radical cations of LCP and PAH ions 284—287
Electronic spectroscopy, proteins 282—284
Electronic spectroscopy, transition metal compounds,  spectra 316—320
Electronic spectroscopy, transition metal compounds, charge transfer states in chromium compounds 312—316
Electronic spectroscopy, transition metal compounds, chromium dimer properties 320—322
Electronic spectroscopy, transition metal compounds, cyanide and carbonyl ligands 306—320
Electronic spectroscopy, transition metal compounds, ligand field spectra of isoelectronic species 309—312
Electronic spectroscopy, transition metal compounds, near-degeneracy effects and active space selection 290—301
Electronic spectroscopy, transition metal compounds, overview of CASSCF/CASPT2 techniques 287—290
Electronic spectroscopy, transition metal compounds, relativistic effects, specific compounds 301—306
Electronic structure, reaction path techniques, applications 401—403
Electronic structure, reaction path techniques, bifurcations 407—408
Electronic structure, reaction path techniques, coordinates and path-based surfaces 408—415
Electronic structure, reaction path techniques, distinguished coordinate paths 403—407
Electronic structure, reaction path techniques, dynamics on path-based surfaces 415—427
Electronic structure, reaction path techniques, global surfaces 433—446
Electronic structure, reaction path techniques, limitations of simple surfaces 427—433
Electronic structure, reaction path techniques, minimum energy path calculations 400—401
Electronic structure, reaction path techniques, molecular potential energy surfaces (PES) 391—396
Electronic structure, reaction path techniques, overview 390—391
Electronic structure, reaction path techniques, steepest descent paths 397—400
Electronic structure, tight-binding molecular dynamics (TBMD), O(N), algorithms 683—689
Electronic structure, transition metal compounds, applications 371—382
Electronic structure, transition metal compounds, energy accuracy 337—345
Electronic structure, transition metal compounds, first-row transition metals 365—371
Electronic structure, transition metal compounds, future trends 383—384
Electronic structure, transition metal compounds, geometric calculations 345—348
Electronic structure, transition metal compounds, overview 333—336
Electronic structure, transition metal compounds, second-row transition metals 348—359
Electronic structure, transition metal compounds, third-row transition metals 359—365
Electronic temperature, tight-binding molecular dynamics (TBMD) 665—666
Elgersma, H. 422(161) 452
Elliot, J.P. 463(13) 646
Engberg, U. 207(115) 218
Engel, G.E. 33(103) 38
Engels, B. 221(4) 324
English, J.H. 331 379(93) 387
Epp, O. 65(56) 76
Equilibrium properties, centroid density-based formulation 141—162
Equilibrium properties, centroid density-based formulation, averaging formalism 153—157
Equilibrium properties, centroid density-based formulation, diagram renormalization 146—153
Equilibrium properties, centroid density-based formulation, diagrammatic representation 143—146
Equilibrium properties, centroid density-based formulation, phase-space perspective 157—160
Eriksson, L.A. 349(22) 355—356(34) 385
Ernstberger, B. 627(99) 648
Ethylene molecule, one-dimensional algebraic models, multiple oscillators 531—532
Euclidean time action functional, centroid density, diagrammatic representation 143—146
Euclidean time action functional, centroid density, renormalization of diagrams 151—153
Eurenius, K.P. 741(243) 756
Excitation energies, algebraic models, benzene dimer case study 627—631
Excitation energies, CASPT2/CASSCF techniques, biothiopene 273—276
Excitation energies, CASPT2/CASSCF techniques, biphenyl 270—271
Excitation energies, CASPT2/CASSCF techniques, electronic spectra of proteins 282—284
Excitation energies, CASPT2/CASSCF techniques, imidazole molecule 280—282
Excitation energies, CASPT2/CASSCF techniques, indole molecule 278—280
Excitation energies, CASPT2/CASSCF techniques, isoelectronic ligand field spectra 310—312
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