|
|
 |
| Àâòîðèçàöèÿ |
|
|
|
| Ïîèñê ïî óêàçàòåëÿì |
|
|
|
|
|
|
|
 |
|
|
|
| Prigogine I. (ed.), Rice S.A. (ed.) — New Methods in Computational Quantum Mechanics |
|
|
|
| Ïðåäìåòíûé óêàçàòåëü |
Soto, M.R. 417(107—108) 419(140) 450—451
Soukoulis, C.M. 654(24) 656(24) 658(24) 669(24) 677(66) 679—680(24) 699
Spangler, L.H. 277(125) 328
Specific reaction parameters (SRP), semiempirical molecular orbital theory, neglect of diatomic differential overlap (NDDO) approximation 731—737
Spectral density, quantum Monte Carlo analysis, spin-boson models 49—51
Spectrum-generating algebra (SGA), defined 477
Spherical tensor operators, U(4) algebraic model 496—511
Spicci, M. 139(33 36—37) 215
Spin-boson systems, canonical transformation of system-bath coupling strength, adiabatic techniques 120—121
Spin-boson systems, canonical transformation of system-bath coupling strength, effective bath coordinates (EBCs) 120—126
Spin-boson systems, canonical transformation of system-bath coupling strength, overview 113—115
Spin-boson systems, canonical transformation of system-bath coupling strength, small-polaron transformations 117—120
Spin-boson systems, canonical transformation of system-bath coupling strength, variational transformations 115—117
Spin-boson systems, real-time QMC for 48—59
Spin-boson systems, real-time QMC for, model parameters 49—51
Spin-boson systems, real-time QMC for, path integral discretization 51—54
Spin-boson systems, real-time QMC for, quasiclassical degrees of freedom, elimination 54—57
Spin-boson systems, real-time QMC for, sampling techniques 57—59
Spin-boson systems, Redfield equation model 80—81
Spin-orbit coupling, CASPT2/CASSCF techniques, relativistic effects in transition dihalides 305—307
Spin-orbit coupling, CASPT2/CASSCF techniques, relativistic effects in transition dihalides, third-row transition metals 361—365
Spin-orbit coupling, CASPT2/CASSCF techniques, relativistic effects in transition dihalides, transition metal electronic structure, second-row transition metals 349—359
Spiro, T.G. 280—282(135) 328
Spohn, H. 87(57) 98(57) 132
Sprik, M. 181(70) 184—185(70) 216
Spurious modes, one-dimensional algebraic models, vibrational spectroscopy, polyatomic molecules 548—552
Srivastava, G.P. 652(1) 698
Staley, S.W. 263(85 88) 264(88—89) 265(88) 267(85) 327
Standard matrix diagonalization, tight-binding molecular dynamics (TBMD) 662—663
Stationary-phase Monte Carlo (SPMC), blocking strategy 46—47
Stationary-phase Monte Carlo (SPMC), overview of 42—43
Statistical mechanical perturbation theory, condensed-phase system quantum, dynamics 80
Steckler, R. 393(15) 401(42) 408(42) 417(119) 418(124) 419(15 147) 422(124 155 157) 423(157) 448 450—452
Steepest descent reaction paths, potential energy surfaces (PES) 397—400
Stegmann, R. 371(61) 386
Steinbinder, D. 48(35) 75
Steiner, M.M. 21(61) 37
Steinke, T. 736(213) 755
Stevens, J.E. 720(119) 753
Stevens, W.J. 17(40) 36
Stewart, J.J.P. 422(155) 452 703(13—14) 706(21—22) 709(21—22) 713(13—14 21—22 65) 721—722(21—22) 723(21) 724(22) 728(21—22) 731(21—22) 743(22) 744(13 22) 745(248—249) 747(21 264) 749—751 757
Stich, I. 670—673(47) 699
Stilling — Weber (SW) potential, tight-binding molecular dynamics (TBMD), anharmonic effects in solids 668—669
Stilling — Weber (SW) potential, tight-binding molecular dynamics (TBMD), liquid silicon simulation 670—674
Stillinger, F.H. 652(3) 698
Stilz, H.U. 65(62) 76
Stochastic baths, Redfield equation solutions 93—94
Stochastic baths, Redfield equation solutions, long-range electron transfer in DNA/metal complexes 101—112
Stochastic baths, Redfield equation solutions, two-level system applications 98—100
Stoeckel, F. 567(56) 647
Stokbro, K. 680(110 112) 681(112) 695(110 112) 701
Stoll, H. 17(41) 36
Stone — Wales pyracyclene rearrangement, semiempirical molecular orbital theory, fullerene chemistry 717—718
Stone, A.J. 712(60) 717—718(97) 734(171) 751—752 754
Stoneham, A.M. 70(76) 76
Storer, J.W. 734—735(166) 736(166 219—220) 754 756
Stouch, T.R. 734(184) 755
Straatsma, T.P. 734(163) 754
Strang, G. 89(63) 133
Stratonovitch — Hubbard transformation, Fermion sign problem and 26
Stratt, R.M. 120(117) 134 163(61) 216
Straus, J.B. 140(50) 207(50) 210—211(50) 216
Strauss, M. 652(8) 698
Streater, R.F. 466(16) 646
Stretching motions, algebraic models, computer routines 641—644
Stretching motions, algebraic models, one-dimensional algebraic models, Majorana symmetry adaptation, multiple oscillators 540—547
Stretching motions, algebraic models, one-dimensional algebraic models, mass scaling laws and symmetry reduction 554—556
Stretching motions, algebraic models, one-dimensional algebraic models, vibrational spectroscopy, polyatomic molecules 547—552
Stretching motions, algebraic models, triatomic molecules, rovibrator coupling 585—586
Strey, G. 414(84) 423(84) 432(84) 449 631(101) 649
Strich, A. 375(89) 387
Strickland, E.H. 277(123) 279(123) 328
Strout, D.L. 29(97) 38 717—718(94 96) 752
Stuchebrukhov, A.A. 64(55) 76 206(95) 217
Su, M.-D. 712(60) 751
Suarez, A. 88(60) 98(60) 112(60) 113(97) 133—134
Subbaswamy, K.R. 679(95—96) 701
Subramaniam, R.P. 8(21) 16(21) 35
Sudarshan, E.C.G. 87(54) 98(54) 132
Sugar, R.L. 43(30) 44(30) 75
Suhm, M.A. 435(206) 453
Sun, H. 720(104—105 108—109 114) 721(104 108—109 114) 752
Sun, J.-Q. 401(50) 448
Sun, Y.-C. 207(113) 218
Sun, Z. 13(34) 36
Sundbom, M. 207—272(104) 274—275(104) 327
Sunderlin, L.S. 367(51) 369(51) 385
Sung, H.N. 270—271(99) 327
Surface-hopping techniques, condensed-phase system quantum dynamics 78—79
Surjan, P.R. 739(232) 756
Survival amplitude, one-dimensional algebraic models, Fermi resonances, anharmonic couplings 574
Sutin, N. 59(47) 75 104(91) 111(91) 112(91 94) 133
Sutton, A.P. 680(102) 701
Suzuki, K. 670(46) 699
Suzuki, S. 678(86) 700
Svensson, M. 338(8) 340(8 15) 341(8) 350(24) 353—354(15) 358(37) 362(43) 365(48) 371(24) 372(65—66 68—71 81) 375(88) 384—387
Swanson, M.S. 136(11) 214
Swiderek, P. 270(106) 272(106) 328
Symmetry operations see also "Dynamical symmetries"
Symmetry operations, algebraic models and 458—460
Symmetry operations, one-dimensional algebraic models, electromagnetic transition intensities 563—566
Symmetry operations, one-dimensional algebraic models, mass scaling laws and symmetry reduction 552—556
Symmetry operations, one-dimensional algebraic models, multiple oscillators, Majorana symmetry adaptation 536—547
Symmetry operations, one-dimensional algebraic models, two oscillators, anharmonic coupling 522—531
Symmetry operations, reaction paths, potential energy surfaces (PES) 428—430
Symmetry operations, reaction paths, potential energy surfaces (PES), invariant theory surfaces 433
Symmetry operations, rovibrator coupling, bent triatomic molecules 588—592
System-bath coupling, canonical transformations to reduce strength 112—127
System-bath coupling, canonical transformations to reduce strength, adiabatic techniques 120—121
System-bath coupling, canonical transformations to reduce strength, effective bath coordinate (EBC) 121—127
System-bath coupling, canonical transformations to reduce strength, overview of strategy 112—113
System-bath coupling, canonical transformations to reduce strength, small-polaron transformation 117—120
System-bath coupling, canonical transformations to reduce strength, spin-boson Hamiltonian 113—115
System-bath coupling, canonical transformations to reduce strength, variational optimization 115—117
System-bath coupling, correlation functions 129—131
System-bath coupling, Marcus electron transfer, DNA/metal complex 111—112
System-bath coupling, Redfield equation solutions, bath models 89—94
System-bath coupling, Redfield equation solutions, classical bath 90—93
System-bath coupling, Redfield equation solutions, DNA/metal complex long-range electron transfer 103—112
System-bath coupling, Redfield equation solutions, harmonic oscillator bath 89—90
System-bath coupling, Redfield equation solutions, overview 88—89
System-bath coupling, Redfield equation solutions, stochastic bath 93—94
System-bath coupling, Redfield relaxation tensor, factorization 86—87
System-bath coupling, Redfield relaxation tensor, overview 84
System-bath coupling, Redfield relaxation tensor, separation of 85—86
Szafran, M. 736(200 203) 755
T-shaped algebraic model of benzene dimer 627—631
Takada, T. 720(110—111) 752
Takasu, M. 41(13) 74
Tal-Ezer, H. 88(59) 98(59 79) 132—133
Talkner, P. 60(50) 76 79(12) 131 204(84) 206(84) 217
Talmi, I. 497(31) 647
Tanaka, S. 32(101) 38
Tang, M.S. 695(138) 702
Tapia, O. 255(53) 326
Taylor expansion, centroid density, diagrammatic representation 144—146
Taylor expansion, centroid molecular dynamics (CMD), Kubo-transformed position correlation function 170—175
Taylor expansion, multiconfigurational second-order perturbation theory (CASPT2) 223—224
Taylor expansion, reaction paths, potential energy surfaces (PES), higher-order interpolated surfaces 442—444
Taylor expansion, reaction paths, potential energy surfaces (PES), interpolation surfaces 434—435
Taylor expansion, reaction paths, potential energy surfaces (PES), intrinsic reaction paths and natural collision coordinates 409—412
Taylor expansion, reaction paths, potential energy surfaces (PES), overview 392
Taylor expansion, transition metal electronic structure 340—341
Taylor, H. 396(26) 448
Taylor, P.L. 30(98) 31(98) 38
Taylor, P.R. 248(39) 326 340(13) 384 390(9) 447
Taylor, R. 678(88) 700
Taylor, S. 259(77) 327
Teller, A.H. 42(18) 74
Teller, E. 42(18) 74
| Teller, S. 483(24) 646
Temperature dependence, DNA/metal complex long-range electron transfer 106—109
ten Haaf, D.F.B. 21(62—63) 37
Teng, H.H.-I. 284(144) 329
Tenno, S. 255(50) 326
Terryn, B. 736(198 208) 755
Tersoff, J. 652(4—5) 698
Teter, M.P. 684—685(124) 702
Tetratomic molecules, algebraic models 615—625
Thakkar, A.J. 28(91) 38
Thakur, S.N. 258—259(71) 327
Thatcher Borden, W. 324(209) 331
Thermal factor, Redfield equation solutions, two-level systems in stochastic baths 100
Thery, V. 739(233) 756
Thiel, W. 703(12) 705(17) 706(19—20 33—38) 707(19) 708(19) 709(12 42—43) 710(12 20 47—50) 712(58) 713(12 20 36 43 47 63—64) 715(72 74) 717(81 86) 721(19—20) 722(19—20 33—36) 723(19—20 33—36 39 121) 724(34 36 43) 725(12 33 36—38 123) 727(34) 728(19—20 34) 729(17 33—38 47—50) 730(19) 731(19 37 48—49) 734—735(160) 739(234) 740(160) 741(234) 743(19 37) 744(19—20) 745(74 253) 746(72 121) 747(255 263) 749—753 756—757
Thilgen, C. 678(87) 700 716(79) 718(79) 751
Third-row transition metals, electronic structure calculations 359—365 383—384
Thirumalai, D. 5(15) 35 40(4) 41(4 10) 74 79(21) 131 136—138(17) 142(17) 153(17) 155(17) 181—182(17) 184—185(75) 201—202(75) 208(17) 212(17) 215 217
Thole, B.T. 737(228) 740(237) 756
Thompson, K.C. 429(191) 431(191) 433(191 204) 437—440(204) 442(209) 445(191 210) 453
Three-dimensional algebraic models, diatomic molecules, U(4) algebraic model 494
Three-dimensional algebraic models, polyatomic molecules 575—625
Three-dimensional algebraic models, polyatomic molecules, electromagnetic transition intensities 610—615
Three-dimensional algebraic models, polyatomic molecules, Fermi resonances, anharmonic coupling 598—601
Three-dimensional algebraic models, polyatomic molecules, overview 575—576
Three-dimensional algebraic models, polyatomic molecules, rotational spectroscopy 601—610
Three-dimensional algebraic models, polyatomic molecules, tetratomic molecules 615—625
Three-dimensional algebraic models, polyatomic molecules, triatomic molecules, rovibrator coupling 576—598
Throckmorton, L. 706(18) 750
Tight-binding molecular dynamics (TBMD), algorithms and force calculations 660—666
Tight-binding molecular dynamics (TBMD), algorithms and force calculations, Car — Parrinello algorithm 664—665
Tight-binding molecular dynamics (TBMD), algorithms and force calculations, electronic temperature 665—666
Tight-binding molecular dynamics (TBMD), algorithms and force calculations, O(N) algorithms for electronic structure calculations 683—689
Tight-binding molecular dynamics (TBMD), algorithms and force calculations, standard matrix diagonalization 662—664
Tight-binding molecular dynamics (TBMD), algorithms and force calculations, structural optimization genetic algorithm 689—693
Tight-binding molecular dynamics (TBMD), applications 666—682
Tight-binding molecular dynamics (TBMD), applications, amorphous structure simulations 674—677
Tight-binding molecular dynamics (TBMD), applications, anharmonic effects in solids 667—669
Tight-binding molecular dynamics (TBMD), applications, clusters and buckyballs 677—679
Tight-binding molecular dynamics (TBMD), applications, defects, surfaces and hydrogenate systems 679—682
Tight-binding molecular dynamics (TBMD), applications, simulation of liquids 669—674
Tight-binding molecular dynamics (TBMD), current research 682—695
Tight-binding molecular dynamics (TBMD), energy models 654—660
Tight-binding molecular dynamics (TBMD), energy models, early versions 654—655
Tight-binding molecular dynamics (TBMD), energy models, models beyond two-center approximation 693—695
Tight-binding molecular dynamics (TBMD), energy models, transferable carbon model 658—660
Tight-binding molecular dynamics (TBMD), energy models, transferable silicon model 655—658
Tight-binding molecular dynamics (TBMD), overview 651—654
Tight-binding molecular dynamics (TBMD), transferability issues 695—697
Tildesley, D.J. 439(207) 453
Time correlation functions see also "Imaginary-time" "Position "Real-time
Time correlation functions, centroid density, general correlation functions 165—166
Time correlation functions, centroid density, overview 140
Time correlation functions, centroid density, position time correlation functions 164—165
Time correlation functions, centroid molecular dynamics (CMD), general time correlation functions 176—180
Time correlation functions, centroid molecular dynamics (CMD), position and velocity time correlation, functions 175—176
Time propagation, Redfield equation solutions 94—98
Time-dependent analysis, DNA/metal complex long-range electron transfer, Redfield equation solutions 104—106
Time-dependent analysis, one-dimensional algebraic models, Fermi resonances, anharmonic couplings 574
Toda, N. 168(62) 216
Tognetti, V. 136(21—22) 139(21—22 29—40) 141(21—22) 143(21—22) 146(21—22) 150(21—22) 154—155(34) 159(34 40) 164(21—22) 182(21—22) 186(21—22) 188(21—22) 190(76) 207(34) 212(21—22) 213(21—22) 215 217
Tomanek, D. 655(31) 677(69 85) 679(31) 699—700
Tomas, F. 273(109) 328
Tomasi, J. 255(54) 326
Topaler, M. 41(12) 52(12) 74 79(16 18—20) 104(16 20) 113(20) 131 207(101) 217
Torrie, G.M. 209(123) 218
Trajectory calculations, reaction path applications, interpolated surfaces 439—442
Trajectory calculations, reaction path applications, potential energy surfaces (PES) 425—426
Transient estimate calculations, Fermion sign problem 23—25
Transition dihalides, transition metal compound spectroscopy, CASSCF/CASPT2 techniques 301—306
Transition intensities see "Electromagnetic transition intensities"
Transition metal compounds, electronic spectroscopy near degeneracy effects and active space selection 290—301
Transition metal compounds, electronic spectroscopy, CASPT2/CASSCF techniques 287—290
Transition metal compounds, electronic spectroscopy, charge transfer states in chromium dimers 312—316
Transition metal compounds, electronic spectroscopy, chromium dimer 320—322
Transition metal compounds, electronic spectroscopy, cyanide and carbonyl ligands 306—309
Transition metal compounds, electronic spectroscopy, ligand field spectrum, isoelectric species 309—312
Transition metal compounds, electronic spectroscopy, nickel compound spectra 316—320
Transition metal compounds, electronic spectroscopy, relativistic effects for transition dihalides 301—306
Transition metal compounds, electronic structure calculations, applications 371—382
Transition metal compounds, electronic structure calculations, energy accuracy 337—345
Transition metal compounds, electronic structure calculations, first-row transition metals 365—371
Transition metal compounds, electronic structure calculations, geometric calculations 345—348
Transition metal compounds, electronic structure calculations, overview 333—336
Transition metal compounds, electronic structure calculations, second-row transition metals 348—359
Transition metal compounds, electronic structure calculations, third-row transition metals 359—365
Transition metal compounds, quantum Monte Carlo (QMC) techniques and 28—29
Transition metal compounds, semiempirical molecular orbital theory 725—730
Transition-state theory (TST), potential energy surfaces (PES), reaction path dynamics 417—418
Transition-state theory (TST), transition metal electronic structure, geometries 345
Transition-state theory (TST), transition metal electronic structure, second-row transition metals 352—359
Tremmel, J. 305(193) 330
Trial wavefunctions, Monte Carlo techniques and 11—15
Triatomic molecules, one-dimensional algebraic models 511—513
Triatomic molecules, three-dimensional algebraic models, bent molecules 586—592
Triatomic molecules, three-dimensional algebraic models, linear molecules 592—598
Triatomic molecules, three-dimensional algebraic models, rovibrator coupling 576—598
Triple-zeta plus polarization (TZP), organic molecule spectroscopy 249—251
Troe, J. 417(97) 450
Trotter slice configuration, quantum Monte Carlo analysis 43—44
Troullier, N. 671(50) 699
Trucks, G.S. 744(247) 757
Trucks, G.W. 27(87) 37 339(12) 341(12 17) 384
Truhlar, D.G. 204(83) 206(83) 217 255(57) 326 390(2) 391(11) 393(15) 397(11) 398(37) 401(42 49) 408(42 49) 415(91) 417(11 99—100 106 110 112 114—120) 418(124—125) 419(11 15 106 112 114—116 125 128—134 136 139 141—142 144—147 149—150) 420(114—115 132) 421 422(106 110 124 154—155 157) 423(106 110 112 139 142 157 163—164 169) 427(99 182—183) 447—448 450—452 731(144—147) 732(144—148) 734(166) 735(166 185) 736(166 185 215—220) 737(221) 743(147) 753—756
Truong, T.N. 417(101 112) 418(124) 419(149—150 152) 422(124 154—155) 423(152 169) 450—452 731—732(144) 753
Tryptophan spectroscopy, multiconfigurational second-order perturbation theory (CASPT2) 277—280
Tschinke, V. 371(62) 386
Tseng, S. 730—731(139) 753
Tsokos, E. 287(171) 289—290(171) 291 301(177) 308(177) 316(177) 329—330
Tsu, R. 668—669(43) 699
Tucker, S.C. 393(15) 417(120) 419(15 150) 448 450—451
Tuckerman, L.S. 96(74) 133
Tuckerman, M. 182(71) 216
Tully, J.C. 78(3) 79(3) 95(3) 131
Tunneling corrections, potential energy surfaces (PES), variational transition-state theory (VTST) 419—422
Tunneling corrections, real-time QMC, spin-boson dynamics 48—49
Tunneling corrections, stationary-phase Monte Carlo (SPMC) 42—43
Tunneling corrections, stationary-phase Monte Carlo (SPMC), blocking strategy 47—58
TURBOMOLE program, semiempirical molecular orbital calculations 712—714
Turro, N.J. 101(81—83) 111(83) 133
Two-center approximation, tight-binding molecular dynamics (TBMD) 693—695
Two-center two-electrons integrals, semiempirical molecular orbital theory 722—723
U(2) algebraic model, dynamical symmetry 484—494 494—511
U(4) algebraic model, dynamical symmetry 494—511
Ubbelohbe, A.R. 670(49) 699
Ugarte, D. 715(76) 751
Ulstrup, J. 60(48) 75
Ultraviolet (UV) spectroscopy, CASPT2 technique, interacting fragments 269—276
Ultraviolet (UV) spectroscopy, CASPT2 technique, MCP interacting double bonds 263—269
Umrigar, C.J. 6(16) 8(20) 11(16) 12(16 20) 13(16) 14(20) 15(20) 27(16 20) 35
Unipotential reference propagator, centroid density, renormalization of diagrams 149
Urban, M. 8(27) 11(27) 28(89) 29(89) 36—37 222(11) 256(11) 325 710(46) 750
Ursenbach, C. 371(62) 386
Ushio, J. 371(58) 376(58) 386
Vaia, R. 139(29—32 34—40) 154—55(34) 157(40) 159(34 40) 190(76) 207(40) 215 217
Valence coordinates, limits of reaction paths and 431—432
Valence states, CASPT2 technique, carbonyl compounds 259—263
Valence states, CASPT2 technique, indole molecule 278—280
Valence states, CASPT2 technique, MCP interacting double bonds 264—269
Valence states, CASPT2 technique, organic molecule spectroscopy limitations 252—255
Valence states, CASPT2 technique, semiempirical molecular orbital theory 719—722
Valleau, J.P. 58(46) 75 209(123) 218
Valley ridge inflection points, reaction paths, PES analysis 407—408
Valtazanos, P. 407(67) 408(69—70) 415(70) 426(70) 430(69—70) 449
van Bemmel, H.J.M. 21(62—63) 37
Van Duijnen, P.T. 737(228) 756
van Duijneveldt, F.B. 248(42) 326
van Isacker, P. 459(9) 461(10) 513(10) 538(10) 646
Van Kampen, N.G. 83(48) 87(48) 93(48) 132
Van Leeuwen, J.M.J. 21(62—63) 37
|
|
|
| Ðåêëàìà |
|
|
|
|
|
Î ïðîåêòå