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Prigogine I. (ed.), Rice S.A. (ed.) Ч New Methods in Computational Quantum Mechanics
Prigogine I. (ed.), Rice S.A. (ed.) Ч New Methods in Computational Quantum Mechanics



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Ќазвание: New Methods in Computational Quantum Mechanics

јвторы: Prigogine I. (ed.), Rice S.A. (ed.)

јннотаци€:

Few of us can any longer keep up with the flood of scientific literature, even in specialized subfields. Any attempt to do more and be broadly educated with respect to a large domain of science has the appearance of tilting at windmills. Yet the synthesis of ideas drawn from different subjects into new, powerful, general concepts is as valuable as ever, and the desire to remain educated persists in all scientists. This series. Advances in Chemical Physics, is devoted to helping the reader obtain general information about a wide variety of topics in chemical physics, a field that we interpret very broadly. Our intent is to have experts present comprehensive analyses of subjects of interest and to encourage the expression of individual points of view. We hope that this approach to the presentation of an overview of a subject will both stimulate new research and serve as a personalized learning text for beginners in a field.


язык: en

–убрика: ћеханика/

—татус предметного указател€: √отов указатель с номерами страниц

ed2k: ed2k stats

√од издани€: 1996

 оличество страниц: 817

ƒобавлена в каталог: 10.02.2014

ќперации: ѕоложить на полку | —копировать ссылку дл€ форума | —копировать ID
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ѕредметный указатель
"Conduction band" concept, DNA/metal complex long-range electron transfer      110Ч111
"Off-diagonal" fluctuations, DNA/metal complex long-range electron transfer, Redfield equation solutions      103Ч104
Ab initio calculations, minimum energy paths (MEPs)      401
Ab initio calculations, reaction path applications      422Ч423
Ab initio calculations, reaction path applications, interpolated surfaces convergence      438Ч439
Ab initio calculations, reaction path applications, polyatomic surfaces      445Ч446
Ab initio calculations, reaction path applications, solution reactions      427
Ab initio calculations, reaction path applications, statistical studies      424Ч425
Ab initio calculations, reaction path applications, trajectory studies      425Ч426
Ab initio calculations, reaction path Hamiltonian (RPH), potential energy surfaces (PES) dynamics      417
Ab initio calculations, semiempirical molecular orbital theory, accuracy and efficiency      711Ч714
Ab initio calculations, semiempirical molecular orbital theory, available techniques      705Ч711
Ab initio calculations, semiempirical molecular orbital theory, computational efficiency      746Ч747
Ab initio calculations, semiempirical molecular orbital theory, fullerene chemistry      716Ч718
Ab initio calculations, semiempirical molecular orbital theory, future research      747Ч749
Ab initio calculations, semiempirical molecular orbital theory, general-purpose applications      730Ч737
Ab initio calculations, semiempirical molecular orbital theory, parametrization      742Ч744
Ab initio calculations, semiempirical molecular orbital theory, quantum mechanics/molecular mechanical hybrids      738Ч742
Ab initio calculations, semiempirical molecular orbital theory, valence states      719Ч722
Ab initio calculations, tight-binding molecular dynamics (TBMD), anharmonic effects in solids      667Ч669
Ab initio calculations, tight-binding molecular dynamics (TBMD), liquid silicon simulation      670Ч674
Ab initio calculations, transition metal structure, electronic calculations      337Ч345
Ab initio calculations, transition metal structure, limits of CASPT2 technique      298Ч299
Absolute errors, quantum Monte Carlo (QMC) and      2Ч3
Absolute errors, semiempirical molecular orbital theory      724Ч730
Abu-Eittah, R.H.      274Ч275(111) 328
Acceptor-bridge dynamics, DNA/metal, complex long-range electron transfer      109Ч110
Acetone spectroscopy, multiconfigurational second-order perturbation theory (CASPT2)      258Ч263
Acetyl systems, bond strengths      373Ч374
Achiba, Y.      678(86) 700
Acioli, P.      17(43) 36
Activated dynamics, centroid density      204Ч212
Active space, transition metal compounds, CASSCF/CASPT2 studies      290Ч301
Adams, G.F.      419(138) 423(138) 451
Adams, J.E.      410(75) 411(75) 449
Adiabatic bath limit, canonical transformation of system-bath coupling strength, small-polaron transformation      119Ч120
Adiabatic techniques, canonical transformation of system-bath, coupling strength      120Ч121
Adiabatic techniques, DNA/metal complex long-range electron, transfer      106Ч109
Agostic bonding, transition metal electronic structure, second-row transition metals      358Ч359
Agren, H.      255(55) 326
Ahlrichs, R.      339(9) 384 712(62) 717(81) 751Ч752
Aissing, G.      28(91) 38
Akesson, R.      291(178) 299(178) 330
Al-Sugeir, F.A.      274Ч275(111) 328
Albers, J.      83(50) 132
Alberts, I.L.      712(60) 751
Albinsson, B.      279Ч280(133) 328
Albrecht, A.C.      80(34) 132
Alder, B.J.      4(6 9) 7(6) 8(19) 10(26) 12(9) 24(9) 27(9) 35Ч36
Aleman, C.      732(152) 754
Alerhand, O.L.      680(107) 701
Alexander, J.J.      309Ч310(198) 330
Alexander, S.A.      8(27) 11(27) 28(91) 36 38
Algebraic lattices, one-dimensional algebraic models, multiple oscillators      533Ч534
Algebraic lattices, one-dimensional algebraic models, two oscillators, anharmonic coupling      524Ч525
Algebraic lattices, three-dimensional algebraic models, triatomic molecules      577Ч586
Algebraic models, benzene dimer case study      626Ч631
Algebraic models, computer routines      638Ч644
Algebraic models, dynamical symmetries, Lie algebras      468Ч479
Algebraic models, dynamical symmetries, overview      462Ч468
Algebraic models, dynamical symmetries, U(2) model      484Ч494
Algebraic models, dynamical symmetries, U(4) model      494Ч511
Algebraic models, dynamical symmetries, vibron model      480Ч484
Algebraic models, geometric interpretation      631Ч638
Algebraic models, one-dimensional polyatomic molecules, anharmonic couplings      566Ч574
Algebraic models, one-dimensional polyatomic molecules, electromagnetic transition intensities      556Ч566
Algebraic models, one-dimensional polyatomic molecules, multiple oscillator anharmonic coupling      531Ч552
Algebraic models, one-dimensional polyatomic molecules, overview      511Ч513
Algebraic models, one-dimensional polyatomic molecules, two oscillator anharmonic coupling      513Ч531
Algebraic models, overview      456
Algebraic models, strengths and limitations of      644Ч645
Algebraic models, theoretical models      456Ч458
Algebraic models, three-dimensional polyatomic molecules, anharmonic Fermi interactions      598Ч601
Algebraic models, three-dimensional polyatomic molecules, electromagnetic transition intensities      610Ч615
Algebraic models, three-dimensional polyatomic molecules, overview      575Ч576
Algebraic models, three-dimensional polyatomic molecules, rotational spectroscopy      601Ч610
Algebraic models, three-dimensional polyatomic molecules, tetratomic molecules      615Ч625
Algebraic models, three-dimensional polyatomic molecules, triatomic molecules, rovibrator coupling      576Ч598
Alhambra, C.      732(153) 754
Alhassid, Y.      483(25) 491(25) 645(25 115Ч117) 646 649
Aliev, M.R.      601(78) 648
All-electron calculations, quantum Monte Carlo (QMC) calculations      27
Allamandola, L.J.      286(152 165) 329
Allan, D.C.      680(106) 701
Allan, M.      284(149) 329
Allen, L.      80(31) 132
Allen, M.P.      439(207) 453
Allen, P.B.      665(37) 671(52) 699
Allen, R.E.      652(16) 698
Allen, W.D.      404(61) 425(179) 449 452
Allinger, N.L.      739(235Ч236) 756
Almloef, J.      248(39) 326 340(13) 384 415(90) 450
Amado, R.D.      638(107) 649
Amat Ч Nielsen coupling, tetratomic molecules      623Ч625
Amat, G.      648
Ambegaokar, V.      70(73) 76
Ames, J.B.      128(120) 134
Amini, A.M.      42(19Ч20) 74Ч75
Aminobenzonitrile (ABN), multiconfigurational second-order perturbation theory (CASPT2), solvation effects      256Ч257
Amorphous structures, tight-binding molecular dynamics energy models      674Ч675
Amos, R.D.      390(8) 447 712(60) 751
An, G.      21(63) 37
Andersen, O.K.      695(111) 701
Anderson, J.B.      4(7 13Ч14) 7(7) 25(13) 26(13Ч14 78Ч79) 27(80) 35 37 204(91) 217
Anderson, P.W.      101(89) 133
Anderson, R.L.      604(81) 648
Andersson, K.      222(6Ч7 11Ч12 14) 224(12Ч13) 225(6Ч7 12 14) 226(6Ч7) 227(12Ч13 15) 230(20) 236(6Ч7) 238(14 23Ч24) 239(25Ч26) 241(7) 243(7 14 23) 244(15 23 26) 246(32Ч33) 247Ч248(13) 252(33) 256(11) 263(13) 269(33) 276(13) 283Ч284(13) 287(23 32) 288(23) 289(173) 296(32) 320(23 26) 323(7 23) 324(210) 325 329 331 370(56) 380(56 99Ч100) 386Ч387
Andreoni, W.      29(95) 38
Andrews, J.S.      712(60) 751
Andrews, L.      286(160 166) 287(166) 329
Andzelm, J.      712(59) 751
Angular momentum, one-dimensional algebraic models      514Ч531
Angular momentum, rovibrator coupling, triatomic molecules      582Ч586
Angular momentum, tetratomic molecules, algebraic models      621Ч625
Angyan, J.G.      736(206) 755
Anharmonic coupling, one-dimensional algebraic models, Fermi resonances      566Ч574
Anharmonic coupling, one-dimensional algebraic models, Majorana symmetry adaptation, multiple oscillators      540Ч547
Anharmonic coupling, one-dimensional algebraic models, mass scaling laws and symmetry reduction      552Ч556
Anharmonic coupling, one-dimensional algebraic models, multiple oscillators      531Ч556
Anharmonic coupling, one-dimensional algebraic models, two-oscillator systems      513Ч531
Anharmonic coupling, one-dimensional algebraic models, vibrational spectroscopy of polyatomic molecules      547Ч552
Anharmonic coupling, potential energy surfaces (PES), reaction path calculations      423Ч426
Anharmonic coupling, potential energy surfaces (PES), statistical studies      424Ч425
Anharmonic coupling, potential energy surfaces (PES), trajectory studies      425Ч426
Anharmonic coupling, three-dimensional algebraic models, bent triatomic molecules, rovibrator coupling      590Ч592
Anharmonic coupling, three-dimensional algebraic models, Fermi resonance      598Ч601
Anharmonic coupling, tight-binding molecular dynamics (TBMD)      667Ч669
Anharmonic coupling, U(2) algebraic model, limits      490Ч494
Anthracene cation, excitation energies      286Ч287
Antikainen, J.      128(119) 134
Antonelli, A.      680(98) 701
Antonetti, A.      65(60) 76
Aqvist, J.      737(223) 756
Arendt, M.F.      720(119) 753
Argyres, P.N.      83(49) 132
Arima, A.      459(8Ч9) 646
Arkin, M.R.      101(83) 111(83) 133
Arlington, C.A.      354Ч355(31) 382(31) 385
Armentrout, P.B.      354(27) 356(27 29) 367(51) 369(51) 372(27) 385
Arnoldi, W.E.      96(76) 133
Arnow, D.M.      25(68) 37
Aromatic amino acids, electronic spectra      282Ч284
Arrhenius equations, DNA/metal complex long-range electron transfer, temperature-dependence      106Ч109
Atomic natural orbital (ANO) basis sets, multiconfigurational second-order, perturbation theory (CASPT2), imidazole molecule      280Ч282
Atomic natural orbital (ANO) basis sets, multiconfigurational second-order, perturbation theory (CASPT2), indole molecule      277Ч280
Atomic natural orbital (ANO) basis sets, multiconfigurational second-order, perturbation theory (CASPT2), LCPs and PAHs      285Ч287
Atomic natural orbital (ANO) basis sets, multiconfigurational second-order, perturbation theory (CASPT2), organic molecule spectroscopy      248Ч251
Atomic natural orbital (ANO) basis sets, multiconfigurational second-order, perturbation theory (CASPT2), relativistic effects in transition dihalides      382Ч306
Atomic natural orbital (ANO) basis sets, multiconfigurational second-order, perturbation theory (CASPT2), solvation effects      257Ч258
Atomic natural orbital (ANO) basis sets, multiconfigurational second-order, perturbation theory (CASPT2), transition metal compound spectroscopy      288Ч290
Atomic natural orbital (ANO) basis sets, transition metal electronic structure      339Ч340
Atoms, quantum Monte Carlo (QMC), calculations      26Ч28
Auxiliary-field techniques, Fermion sign problem and      25Ч26
Averaged coupled pair functional technique (ACPF), metal electronic structure, first-row transition metal electronic structure      368Ч371
Averaged coupled pair functional technique (ACPF), metal electronic structure, overview      338Ч345
Averaging formalism, centroid density      153Ч157
Averaging formalism, centroid density, imaginary-time correlation functions      155Ч157
Averaging formalism, centroid density, operator averages      153Ч155
Averaging formalism, centroid molecular dynamics (CMD), Kubo-transformed position correlation function      174Ч175
Aviyente, V.      736(208) 755
Azzouz, H.      207(109) 209(109) 218
B3LYP geometry, transition metal electronic structure, applications      376Ч382
B3LYP geometry, transition metal electronic structure, first-row transition metal electronic structure      366Ч371
B3LYP geometry, transition metal electronic structure, future trends      383Ч384
B3LYP geometry, transition metal electronic structure, geometries      347
B3LYP geometry, transition metal electronic structure, limit correction      342Ч345
B3LYP geometry, transition metal electronic structure, second-row transition metals      355Ч359
Baca, A.      270Ч271(100) 327
Bachelet, G.B.      18(47 49) 19(49) 36
Bachrach, S.M.      734(164) 754
Backflow wavefunction, QMC calculation, extended systems      32
Bacon, A.D.      706(28) 711(28) 713(28) 722(28) 750
Bacterial photosynthesis, real-time QMC techniques, primary charge separation      65Ч68
Bader, J.S.      91(64) 92(64) 93(71) 133 207(102) 217
Bader, R.W.F.      734(169) 754
Baeckvall, J.E.      375(89) 387
Baer, M.      712(62) 751
Bagus, P.S.      299(182) 330
Baker, J.      408(71) 449
Bakowies D.      713(63) 715(72 74) 717(81 86) 734Ч735(159Ч160) 739(159 234) 740(159Ч160) 741(159 234) 745(74) 746(72) 751Ч752 754
Balasubramanian, K.      362(42) 385
Baldridge, K.K.      401(42) 408(42) 419(147) 448 451
Balkanski, M.      668(42) 670(42) 699
Balkova, A.      246(31) 325
Ballone, P.      652(12) 693(134) 698 702
Bally, T.      284(145Ч147) 285(145 151) 329
Bar-Yam, Y.      680(97) 701
Baraff, G.A.      680(100) 701
Barbara, P.F.      415(90) 450
Barnes, E.E.      258(66) 326
Barnes, L.A.      291(176) 329
Barnett, R.N.      28(90) 37
Baroni, S.      26(75) 37 684(126) 702
Bartana, A.      98(78) 133
Bartis, T.L.O.      277(126) 328
Bartlett, R.J.      8(27) 11(27) 36 246(31) 325 339(10) 384
Bartol, D.      401(42) 408(42) 448
Barton, J.K.      101(81Ч83) 111(83) 133
Bash, P.A.      736(187) 737(227) 738(227 229) 739Ч740(227) 755Ч756
Basilevsky, M.V.      414(86) 449
Basis set calculations, multiconfigurational second-order, perturbation theory (CASPT2), organic molecule spectroscopy applications      248Ч251
Basis set calculations, transition metal electronic structure      338Ч345
Basis set calculations, variational Monte Carlo (VMC) and      6
Baskes, M.I.      652(9) 698
Bassi, D.      538(48) 571(48) 574(67) 647Ч648
Bastiansen O.      212(107) 328
Baumeister, W.      250(45) 326
Bauschlicher, C.W.Jr.      27(88) 37 221(3) 287(172) 290(174) 299(183) 324 329Ч330 336(6) 355(33) 356(33) 363(53) 367(33 50) 369(33 53) 370(54Ч55) 371(6) 379(98) 384Ч387
Bayly, C.I.      734(182Ч183) 754
Beach, N.A.      310(199) 314(199) 330
Beauchamp, J.L.      354(28) 385
Beck, B.      732(162) 754
Beck, T.L.      41(8) 42(15) 47(15) 74 136(19Ч20) 137Ч138(19) 142(19) 153(19) 155(19) 181Ч182(19) 208(19) 212(19) 215
Becke, A.D.      341Ч342(18Ч19) 384
Beez, M.      284(148) 329
Behrman, E.C.      41(11) 74 114(108) 134
Bell, R.L.      419(152) 423(152) 452
Benchmark testing, tight-binding molecular dynamics (TBMD)      685Ч689
Benchmark testing, transition metal electronic structure      339Ч345
Bengali, A.A.      379(91) 387
Benjamin, I.      531(37Ч38) 564(51) 567(65) 647Ч648
Bennett, C.H.      204(92) 217
Benson, M.T.      371(59) 386
Bent triatomic molecules, rotational spectroscopy      603Ч610
Bent triatomic molecules, rovibrator coupling      586Ч592
Bentley, J.A.      128(118) 134
Benzene, algebraic models, case study      626Ч631
Benzene, multiconfigurational second-order perturbation theory (CASPT2)      247Ч248
Benzene, one-dimensional algebraic model, electromagnetic transition intensities      561Ч566
Benzene, one-dimensional algebraic model, Fermi resonances, anharmonic couplings      568Ч574
Benzene, one-dimensional algebraic model, Majorana symmetry adaptation, multiple oscillators      543Ч547
Benzene, one-dimensional algebraic model, mass scaling laws and symmetry reduction      553Ч556
Benzene, one-dimensional algebraic model, vibrational spectroscopy, polyatomic molecules      549Ч552
Beratan, D.N.      81(44) 101(90) 113(44) 132Ч133
Beretan, D.N.      70(75) 76
Bergman, R.G.      377(90) 379(91) 387
Berman, J.M.      258(69) 326
Berman, M.      88(58Ч59) 98(59) 132
Bernarducci, E.R.      280(134) 328
Berne, B.J.      5(15) 35 40(4) 41(4 7 10) 60(49) 61(49) 74Ч75 79(21) 80(24) 82(24) 85(24) 93(71) 131Ч133 136Ч138(17) 139(41) 142(17) 153(17) 155(17) 176(65) 181(17 68) 182(17 41) 183(68) 184(72 75) 185(75) 186(41) 188(41) 190(72) 201Ч202(75) 204(88Ч89 94) 208(17) 212(17) 215Ч217
Bernhardsson, A.      255(59) 326
Bernhole, J.      680(98) 701
Bernu, B.      10(25) 22(64) 23(65) 24(64) 36Ч37
Berrondo, M.      484(29) 646
Berry, R.S.      504(33) 647
Besler, B.H.      734(173) 754
Betran, J.      406(64) 419(64) 449
Betts, J.N.      70(75) 76
Beveridge, D.L.      703(4) 705(4) 706(31) 713(4) 749Ч750
Bhattacharya, A.      26(79) 37
Bianchi, R.      25(69) 37
Bieri, G.      284(148) 329
Bifurcations, reaction paths, PES analysis      407Ч408 429Ч430
Bilinear generators, one-dimensional algebraic models, two oscillators, anharmonic coupling      513
Billing, G.D.      415(89) 416(89 93) 425(89 93) 450
Billups, W.E.      263(84) 277(123) 279(123) 327Ч328 715(68) 751
Binggeli, N.      671(50) 699
Bioexponential dynamics, bacterial photosynthesis, primary charge separation      68
Biothiopene, multiconfigurational second-order perturbation theory (CASPT2), interacting fragments      269Ч270 273Ч276
Biphenyl (BP), multiconfigurational second-order perturbation theory (CASPT2), interacting fragments      269Ч273
Birnbaum, D.      274(112 218) 275(112) 328 331
Bisseling, K.H.      567(65) 648
Bisseling, R.H.      78(2) 98(2) 131
Biswas, R.      652(6) 654(24) 656(24) 658(24) 669(24) 677(66Ч67) 679Ч680(24) 681(67 116) 694(116) 698Ч699 701
Bivins, R.      497(32) 647
Bixon, M.      65(58) 68(67) 76
Biznyuk, A.A.      731(142) 753
Bjoerkman, E.E.      375(89) 387
Blake, J.F.      417(104) 450
Blankenship, T.A.      286(160) 329
Blitz, M.A.      365Ч366(48) 385
Bliznyuk, A.A.      736Ч737(195) 755
Bloch equation, multiconfigurational second-order perturbation theory (CASPT2), multistate CASPT2      235Ч237
Bloch Ч Redfield relaxation equation, overview      80
Bloch, F.      80(28) 83(28) 132
Blocking procedure, one-dimensional algebraic models, Fermi resonances, anharmonic couplings      571Ч574
Blocking procedure, one-dimensional algebraic models, quantum Monte Carlo analysis, overview      44Ч48
Blocking procedure, one-dimensional algebraic models, quantum Monte Carlo analysis, spin-boson dynamics      48Ч49
Blocking procedure, one-dimensional algebraic models, vibrational spectroscopy, polyatomic molecules      549Ч552
Blomberg, M.R.A.      222(8 11) 256(11) 325 340(15) 353Ч354(15) 364(46) 366(49) 372(65Ч71 78 80Ч81) 375(88) 384Ч387
Blum, K.      80(26) 82(26) 83(26) 84(26) 132
Blume, T.      354Ч355(31) 382(31) 385
Boatz, J.A.      417(105) 450
Bock, H.      284(148) 329
Bockisch, F.      747(261) 757
Bogey, M.      263(90) 327
Bohringer, H.      429(193) 453
Boltzmann distribution, centroid density, equilibrium properties      141Ч143
Boltzmann distribution, centroid density, overview      139
Boltzmann distribution, centroid molecular dynamics (CMD), Kubo-transformed position correlation function      173Ч175
Boltzmann distribution, centroid molecular dynamics (CMD), real-time correlation functions      167Ч169
Bond coordinates, one-dimensional algebraic models, electromagnetic transition intensities      558Ч566
Bond coordinates, one-dimensional algebraic models, mass scaling laws and symmetry reduction      553Ч556
Bond coordinates, one-dimensional algebraic models, multiple oscillators, Majorana symmetry adaptation      536Ч547
Bond coordinates, one-dimensional algebraic models, overview      512
Bond strengths, transition metal electronic structure, applications      372Ч379
Bond strengths, transition metal electronic structure, second-row transition metals      353Ч359
Bondybey, V.E.      331 379(93) 387
Boninsegni, M.      26(72) 37
Borgis, D.      207(109) 209(109) 218
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