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Michael Baer, Gert D.Billing — Advances in Chemical Physics, The Role of Degenerate States in Chemistry, Vol. 124
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Íàçâàíèå: Advances in Chemical Physics, The Role of Degenerate States in Chemistry, Vol. 124Àâòîðû: Michael Baer, Gert D.Billing Àííîòàöèÿ: Edited by Nobel Prize-winner Ilya Prigogine and renowned authority Stuart A. Rice, the Advances in Chemical Physics series provides a forum for critical, authoritative evaluations in every area of the discipline. In a format that encourages the expression of individual points of view, experts in the field present comprehensive analyses of subjects of interest.
ßçûê: Ðóáðèêà: Ôèçèêà /Ñòàòóñ ïðåäìåòíîãî óêàçàòåëÿ: Ãîòîâ óêàçàòåëü ñ íîìåðàìè ñòðàíèö ed2k: ed2k stats Ãîä èçäàíèÿ: 2002Êîëè÷åñòâî ñòðàíèö: 824Äîáàâëåíà â êàòàëîã: 05.08.2009Îïåðàöèè: Ïîëîæèòü íà ïîëêó |
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Rotational couplings, electronic states 284—286 Rotational wave function, permutational symmetry 683—687 Rovibrational states, electron nuclear dynamics (END), molecular systems, final-state analysis 344—349 Rovibronic wave function, permutational symmetry 682—683 Rowland, C. 494(130) 503 Royer, A. 206(107) 276 Rozenbaum, V.M. 42—43(73) 94(73) 104(73) 109(73) 111(73) 116(73) 118(73) 140 Rucker, S.P. 232(265) 280 Ruedenberg, K. 285(48) 301(48) 321 388(189) 410(189) 429 438(33) 487(33 107) 488(107) 500 503 558(5) 576(35) 580—581 Ruggiero, A.J. 211(184) 278 Rydberg states, Renner — Teller effect, tetraatomic molecules 625 Rydberg states, wavepacket revivals 212 Rys, J. 515(15) 553(15) 555 Rys’ polynomials, crude Born — Oppenheimer approximation, hydrogen molecule, Hamiltonian equation 515—516 Rys’ polynomials, integral equations 553—555 Sabin, J.R. 338(27—29) 339(27) 352 Sack, R.A. 2—3(2) 9(2) 18—20(2) 31(2) 36 41—42(14) 53(14) 106(14) 121(14) 139 145(36) 195 Sadlej, A. 363(97) 427 Sadygov, R.G. 42(68 70) 43(68 70) 97(68 70) 104(68 70) 118(68 70) 140 301(81) 322 Saez Rabonos, V. 162(79—80 86) 196 Sainy, R.D. 458(63) 487(63) 501 Saito, S. 625(139) 633(139) 638(139) 640—641(139) 657 Sakurai, H. 478(88) 502 Salem, L. 436(30) 450(30) 473(82) 480(30) 493(30) 494(30 130—131) 495(82 137) 500 502—504 Salpeter, E.E. 571(24) 580 Samuni, U. 473(83) 475(83) 502 Sanchez-Galvez, A. 360(87) 411—412(87) 426 Sanchez-Mondragon, J.J. 212(198) 278 Sands, M. 95(111) 118(111) 141 435(16) 463(16) 456(16) 500 Santoro, F. 491(119) 503 Saraceno, M. 328(19) 352 Sarka, K. 626(159) 657 Satchler, G.R. 33(48) 38 Sathyamurthy, N. 357(18) 364(18) 424 Sato, S. 692(64—65) 740 Savitt, S.F. 204(102) 212(102) 276 Sawada, S. 358(26 33) 379(26) 399(33) 424 Saxe, P. 234(277) 281 290(66) 321 Sayvetz condition, Renner — Teller effect, triatomic molecules 614—615 Sayvetz, A. 614(68) 655 Scandola, F. 481—482(95) 502 Scappini, F. 625(147) 657 Scattering calculations, direct molecular dynamics, nuclear motion Schroedinger equation 365—373 Scattering calculations, electron nuclear dynamics (END), molecular systems, reactive collisions 338—342 Scattering calculations, electronic states, triatomic quantum reaction dynamics 309—319 Scattering calculations, non-adiabatic coupling, Longuet — Higgins phase-based treatment, two-dimensional two-surface system, quasi-Jahn — Teller scattering calculation 150—155 Scattering calculations, time shifts 213 Schaefer, B. 625—626(144—145) 627(144) 630(144) 631(145) 638(144) 657 Schaefer, H.F. 609(36) 654 Schaefer-Bung, B. 626(151) 657 Schaeffer, H.F. 506(9) 555 Schatz, G.G. 285(40) 321 326(7) 352 365(112—113) 427 Scherer, F. 211(184) 278 Schiff approximation, electron nuclear dynamics (END), molecular systems 339—342 Schiff, L.I. 215(237) 218(237) 229(237) 279 339—340(36) 352 560(14) 580 Schikarski, T. 434(3) 479(3) 500 Schinke, R. 285(38) 321 366(117—118) 374(131) 427—428 Schlegel, H. 358(43) 359(47—48) 360(75 78 86—87) 372(78) 406(233) 410(86) 411—412(87) 425—426 430 489(115) 503 558(6) 580 Schleich, W.P. 200(16 18) 204(16 90 97) 211(16 90) 273 275 Schleyer, P.v.R. 349(53) 353 Schlier, G 345(46) 353 Schmelzer, A. 381(169) 429 Schmid, W.E. 434(3) 479(3) 500 Schmidt, G 624(126) 656 Schmidt, M. 363(96) 405(229) 426 430 458(59) 501 Schmitzer, H. 206(115—116) 276 Schnider, F. 719(91) 741 Schnieder, L. 167(80 82—87) 196 Schoeller, H. 248(311) 281 Schon, J. 145(43) 195 Schricker, A. 207—208(124) 276 Schroeder, D.V. 203—204(69) 250(69) 275 Schroedinger equation, canonical intersection, historical background 145—148 Schroedinger equation, crude Born — Oppenheimer approximation, basic principles 510—512 Schroedinger equation, crude Born — Oppenheimer approximation, hydrogen molecule, Hamiltonian 514—516 Schroedinger equation, degenerate states chemistry xi—xiii Schroedinger equation, diabatization 42 Schroedinger equation, electronic states, adiabatic-to-diabatic transformation 298—300 Schroedinger equation, electronic states, Born — Huang expansion, adiabatic representation 289 Schroedinger equation, Longuet — Higgins phase-change rule, loop construction 462—472 Schroedinger equation, molecular systems, component amplitude analysis, phase-modulus relations 217—218 Schroedinger equation, molecular systems, component amplitude analysis, time-dependent equation 214—215 Schroedinger equation, molecular systems, component amplitude analysis, time-dependent ground state 220—224 Schroedinger equation, molecular systems, Yang — Mills fields, nuclear Lagrangean 250 Schroedinger equation, non-adiabatic coupling, Born — Oppenheimer approximation 187—191 Schroedinger equation, non-adiabatic coupling, extended Born — Oppenheimer equations, three-state molecular system 174—175 Schroedinger equation, non-adiabatic coupling, Jahn — Teller systems, Longuet — Higgins phase 121—122 Schroedinger equation, non-adiabatic coupling, vector potential, Yang — Mills field 94—95 Schroedinger equation, nuclear motion equation, direct molecular dynamics 363—373 Schroedinger equation, nuclear motion equation, electronic states, adiabatic representation 289—290 Schroedinger equation, nuclear motion equation, electronic states, diabatic representation 292—293 Schroedinger equation, nuclear motion equation, principles of 417—420 Schroedinger equation, permutational symmetry, total molecular wave function 661—668 674—678 Schroedinger equation, quantum theory 199 Schroedinger equation, Renner — Teller effect, tetraatomic molecules, vibronic coupling 628—631 Schroedinger equation, Renner — Teller effect, triatomic molecules 587—598 Schroedinger equation, Renner — Teller effect, triatomic molecules, benchmark handling 621—623 Schroedinger equation, Renner — Teller effect, triatomic molecules, Hamiltonian selection 610—615 Schroedinger equation, time-dependent equation, direct molecular dynamics 356—362 Schroedinger equation, time-dependent equation, direct molecular dynamics, Ehrenfest dynamics 395—397 Schroedinger equation, time-dependent equation, direct molecular dynamics, initial conditions 373—377 Schroedinger equation, time-dependent equation, direct molecular dynamics, trajectory surface hopping 399 Schroedinger equation, time-dependent equation, direct molecular dynamics, vibronic coupling, diabatic representation 385—386 Schroedinger equation, time-dependent equation, electron nuclear dynamics (END), structure and properties 325—327 Schroedinger equation, time-dependent equation, electron nuclear dynamics (END), theoretical background 323—325 Schroedinger equation, time-dependent equation, permutational symmetry 723—728 Schroedinger equation, time-dependent equation, wave function propagation 422—423 Schroedinger equation, time-dependent wave function 214 Schroedinger, E. 263(319) 282 Schuetz, M. 363(97) 427 Schulman, L.S. 212(217) 279 Schumacher, E. 145(38) 195 660(9) 738 Schuster, D.I. 493(128) 503 Schuster, R. 200(17) 273 Schwartz, R.L. 571(28) 581 Schwenke, D.W. 82(101—102) 118(101—102) 141 144(29) 195 398(211) 399(213) 403(211 213 224) 430 Scully, M.N. 201(41) 206—207(41) 274 375(140) 428 Scuseria, G. 360(75) 363(95) 426 Seam loci, conical intersections, spin-orbit interaction, 571—572 Seam loci, conical intersections, spin-orbit interaction, algorithms 572—574 Seam loci, conical intersections, spin-orbit interaction, convergence 572—573 Seam loci, conical intersections, spin-orbit interaction, invariant parameters 574—576 Seam loci, conical intersections, spin-orbit interaction, orthogonal parameters 576—578 Seam loci, permutational symmetry, 716—717 Sebald, P. 3(17) 20(17) 37 248(310) 281 Second-derivative coupling matrix, crude Born — Oppenheimer approximation, Coulomb potential derivatives 535—542 Second-derivative coupling matrix, direct molecular dynamics, ab initio multiple spawning (AIMS) 412—414 Second-derivative coupling matrix, electronic state adiabatic representation 291—292 Second-derivative coupling matrix, electronic states, adiabatic-to-diabatic transformation, two-state system 304—309 Second-derivative coupling matrix, electronic states, triatomic quantum reaction dynamics, partial wave expansion 313—317 Secrest, D. 611(45) 654 Seekamp-Rahn, K. 167(80 82 86) 196 Segal, G.A. 145(39—40) 195 Seijo, L. 363(97) 427 Self-consistent field (SCF) calculations, electron nuclear dynamics (END), time-dependent variational principle (TDVP) 333—334 Seliger, R.L. 265(325) 282 Selloni, A. 215(238) 218(238) 279 360(70—71) 425 Semiclassical approximation, direct molecular dynamics, non-adiabatic coupling 395—397 Semiclassical approximation, direct molecular dynamics, theoretical background 358—361 Semiclassical approximation, electron nuclear dynamics (END), molecular systems 339—342 Semiclassical approximation, molecular systems 212 Semiclassical approximation, non-adiabatic coupling, Longuet-Higgins phase-based treatment, three-particle reactive system, 163—167 Semiempirical wave functions, direct molecular dynamics 414—415 Semiempirical wave functions, permutational symmetry, potential energy surfaces 692—694 Semple, T.C 474(85) 475(85) 502 Senent, M.L. 622(99) 656 Sepulveda, M.A. 358(29) 424 Serrano-Andres, L. 363(97) 427 472(80) 484(99) 502—503 Shafar-Ray, N.E. 145(52) 195 Shafer, N.E. 286(58—59) 321 Shaik, S.S. 436(26—27) 448(26—27) 449(51) 450(26) 500—501 Shapere, M. 204(77—79) 209(78) 250(77—79) 253(79) 270(78) 275 Shapiro, J.H. 206(121) 208(121) 276 Shapiro, M. 200(16 18) 204(16 84—87 90—91 93) 211(16 84—87 90 196) 275 275 278 Shaw, A. 41(46) 140 303(84) 308(84) 522 715—716(81) 740 Shedaded, R. 625(135) 657 Shepard, R. 363(99) 372(126) 406(126) 427 Shepard, S.R. 206(121) 208(121) 276 Shih, S. 455(56) 501 624(115) 656 Shin, C. 118(130) 142 Shin, S. 118(130) 142 Shinke, R. 660(17) 739 Shirkov, D.V. 263(322) 267(322) 282 Shirley, D.A. 625(136) 657 Shtrikman, H. 200(17) 275 Shvartsman, N. 232(266) 280 Siday, R.E. 209(152) 277 Sidis, V. 41(40) 82(40) 139 144(24) 195 202—203(48) 242(48) 274 285(46) 321 719(90) 741 Siegbahn, P. 104(119) 142 160—161(75) 166(75) 196 363(97) 427 Sign flips, non-adiabatic coupling, geometrical interpretation 77—80 Sign flips, non-adiabatic coupling, three-state molecular system 73—77 Sign flips, permutational symmetry, 716—717 Silberberg, Y. 211(181) 278 Silver, D.M. 450(54) 494(54) 501 Simah, D. 285(39) 321 Simon, B. 42(61) 140 209(154) 277 Simon, R. 248(308) 281 Single coordinate model, molecular photochemistry 493—496 Single-surface nuclear dynamics, geometric phase theory 23—31 Single-surface nuclear dynamics, geometric phase theory, molecular Aharonov — Bohm effect, vector-potential theory 25—31 Single-surface nuclear dynamics, geometric phase theory, molecular Aharonov — Bohm effect, vector-potential theory, symmetry properties 28—31 Single-surface nuclear dynamics, non-adiabatic coupling, Longuet — Higgins phase-based treatment, two-dimensional two-surface system, scattering calculation 150—155 Single-surface nuclear dynamics, permutational symmetry, total molecular wave function 665—668 Single-valued adiabatic state, geometric phase theory, evolution of 12—17 Single-valued adiabatic state, non-adiabatic coupling, adiabatic-to-diabatic transformation matrix 126—132 Single-valued diabatic potentials, non-adiabatic coupling, two-state molecular system and isotopic analogues, 111—112 Single-valued potential, adiabatic-to-diabatic transformation matrix, non-adiabatic coupling 49—50 Single-valued potential, adiabatic-to-diabatic transformation matrix, non-adiabatic coupling, topological matrix 50—53 Singlet state molecules, triatomic molecules, vibronic coupling, Renner — Teller effect 598—600 Sjoequist, E. 248(313) 282 Skagerstam, B.-S. 328(21) 552 Skew symmetric matrix, electronic states, adiabatic representation 290—291 Skew symmetric matrix, electronic states, adiabatic-to-diabatic transformation, two-state system 302—309 Skodje, R. 378(148) 428 Slater determinants, crude Born — Oppenheimer approximation, hydrogen molecule, minimum basis set calculation 542—550 Slater determinants, electron nuclear dynamics (END), molecular systems, final-state analysis 342—349 Slater, J. 550(14) 555 Slater, L. 484(99) 503 Sloane, R. 376(143) 428 Smirnov, B.M. 144(13) 194 Smith, B. 358(43) 359(50 64) 360(79—85) 406(64) 407(79) 408(80—82) 409(83—84) 425—426 Smith, F. 384(181) 429 Smith, F.T. 41(33) 56(33) 106(123) 139 142 203(71) 275 284(10) 301(10) 320 661(31) 739 Smith, S.C 660(27) 699(27) 739 Sobolewski, A.L. 381(173) 393(173) 429 479—480(92) 502 506(1) 555 Sodium iodide, direct molecular dynamics, ab initio multiple spawning 413—414 Soep, B. 434(5) 500 Space-fixed coordinates, permutational symmetry, electronic wave function 680—682 Space-fixed coordinates, permutational symmetry, group theoretical properties 669—674 Space-fixed coordinates, permutational symmetry, total molecular wave function 661—668 674—678 Space-inversion operator, permutational symmetry 722—723 Spiegelman, F. 385(185) 429 Spielfiedel, A. 622(92) 656 Spin function, permutational symmetry, group theoretical properties 669—674 Spin multiplicity, permutational symmetry, dynamic Jahn — Teller and geometric phase effects 706—711 Spin-degenerate systems, geometric phase theory, conical intersections 6—8 Spin-orbit coupling, conical intersections, derivative couplings 569—570 Spin-orbit coupling, conical intersections, electronic Hamiltonian 559 Spin-orbit coupling, conical intersections, future research issues 578—580 Spin-orbit coupling, conical intersections, local topography, conical parameters 569 Spin-orbit coupling, conical intersections, local topography, energy parameters 568—569 Spin-orbit coupling, conical intersections, location 564—565 Spin-orbit coupling, conical intersections, numerical calculations 571—578 Spin-orbit coupling, conical intersections, numerical calculations, 571—572 Spin-orbit coupling, conical intersections, numerical calculations, convergence equations 572 Spin-orbit coupling, conical intersections, numerical calculations, orthogonality properties 576—578 Spin-orbit coupling, conical intersections, numerical calculations, seam loci, conical parameters and invariant 574—576 Spin-orbit coupling, conical intersections, numerical calculations, seam loci, parameters 572—574 Spin-orbit coupling, conical intersections, orthogonal intersection adapted coordinates 565—567 Spin-orbit coupling, conical intersections, perturbation theory 561—564 Spin-orbit coupling, conical intersections, research background 558—559 Spin-orbit coupling, conical intersections, time-reversal symmetry 559—561 563—564 Spin-orbit coupling, conical intersections, transformational invariant 567 Spin-orbit coupling, geometric phase theory, Jahn — Teller effect 20—22 Spin-orbit coupling, permutational symmetry 711—712 Spin-orbit coupling, Renner — Teller effect, tetraatomic molecules, 631—633 Spin-orbit coupling, Renner — Teller effect, tetraatomic molecules, 633—640 Spin-orbit coupling, Renner — Teller effect, tetraatomic molecules, 641—646 Spin-orbit coupling, Renner — Teller effect, tetraatomic molecules, delta electronic states, perturbative handling 647—653 Spin-orbit coupling, Renner — Teller effect, tetraatomic molecules, theoretical principles 625—633 Spin-orbit coupling, Renner — Teller effect, tetraatomic molecules, theoretical principles, Hamiltonian equation 626—628 Spin-orbit coupling, Renner — Teller effect, tetraatomic molecules, theoretical principles, vibronic problem 628—631 Spin-orbit coupling, Renner — Teller effect, theoretical principles 585—586 Spin-orbit coupling, Renner — Teller effect, triatomic molecules, benchmark handling 621—623 Spin-orbit coupling, Renner — Teller effect, triatomic molecules, effective Hamiltonians 623—624 Spin-orbit coupling, Renner — Teller effect, triatomic molecules, Hamiltonian equations 610—615 Spin-orbit coupling, Renner — Teller effect, triatomic molecules, minimal models 615—618 Spin-orbit coupling, Renner — Teller effect, triatomic molecules, multi-state effects 624 Spin-orbit coupling, Renner — Teller effect, triatomic molecules, pragmatic models 618—621 Spin-orbit coupling, Renner — Teller effect, triatomic molecules, spectroscopic properties 598—610 Spin-orbit coupling, Renner — Teller effect, triatomic molecules, spectroscopic properties, nonlinear molecules 606—610 Spin-orbit coupling, Renner — Teller effect, triatomic molecules, theoretical principles 587—598 Spin-orbit coupling, Renner — Teller effect, triatomic molecules, vibronic coupling and 600—605 Spin-pairing, conical intersection location 492—493 Spin-pairing, conical intersection, anchors, molecules and independent quantum species 439—441 Spin-pairing, conical intersection, two-state systems 437—438 Spin-pairing, phase-change rule, cyclopentadienyl radical (CPDR) 467 Spinor components, molecular systems, modulus-phase formalism, applications 272 Spinor components, molecular systems, modulus-phase formalism, Dirac theory electrons 267—268 Spitznagel, G.W. 349(53) 555 Splitting phenomena, Renner — Teller effect, triatomic molecules, vibronic/spin-orbit coupling 603—605 Sprandel, L.L. 612(52) 655 Springer, M. 145(52) 195 Squillacote, M. 474(85) 475(85) 502 Srinivasan, R. 458(60) 487(60) 501 Staemmler, V. 609(36) 654 Stampfuss, P. 491(121) 503 Stanton, J.F. 326(10) 552 State-averaged orbitals, direct molecular dynamics, complete active space self-consistent field (CASSCF) technique, non-adiabatic systems 4—5—411 State-to-state transition probability, non-adiabatic coupling, extended Born — Oppenheimer equations 175—177 State-to-state transition probability, non-adiabatic coupling, Longuet — Higgins phase-based treatment 155—157 Steckler, R. 358(44) 425 Stedman, g.e. 200(13) 210(13) 222(13) 275 Stefanov, B.B. 363(95) 426 Steiner, M. 199(6) 275 Stengle, M. 385(187) 429 Stenholm, S. 207(131) 276 Stern, A. 215(241) 218(241) 280 Steven, M.L. 144(29) 195 Stevens, R.M. 144(11) 194 728(94) 741 Stillinger 403(223) 430 Stock, G. 41(42) 82(42) 139 356(1) 374(136) 381(174) 382(1) 384(1) 386(1) 393(174) 395(1) 404(227—228) 423 428—430 491(118) 503 Stokes theorem, geometric phase theory, eigenvector evolution 14—17 Stolow, A. 212(200) 278 Stone, A.J. 10(24) 18(24) 20(24) 57 41(6) 138 209(159) 233(159) 277 442(35) 501 Stone, J.M.R. 614(61) 655 Stone, M. 17(28) 57 Strain, M.C. 363(95) 426 Stratman, R.E. 363(95) 426 Strey, G. 611(43) 654 Stroud, C.R. 200(25) 204(96) 211(25 96 197) 275 275 278 Stuckelberg, E.C.G. 284(6) 320 397(210) 430 Stueckelberg oscillations, direct molecular dynamics, trajectory surface hopping 398—399 Stumpf, M. 660(17) 739 Su, S. 363(96) 426 Sub-Hilbert space, electronic state adiabatic representation, Born — Huang expansion 287—289 Sub-Hilbert space, non-adiabatic coupling, adiabatic-to-diabatic transformation matrix, quasidiabatic framework 55—56 Sub-Hilbert space, non-adiabatic coupling, Born — Oppenheimer — Huang equation 46—47 Sub-Hilbert space, non-adiabatic coupling, construction 67—69 Sub-Hilbert space, non-adiabatic coupling, future research applications 118—119
Ðåêëàìà
and 
states 
isotopomers 
reaction 
-molecule: (1, 2) and (2, 3) conical intersections 
and 
electronic states, ABBA molecules 
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