Quantal wavepacket calculations of reactive scattering

Computer Physics Reports - Tập 7 Số 5 - Trang 213-258 - 1988
V. Mohan1, N. Sathyamurthy1
1Department of Chemistry, Indian Institute of Technology, Kanpur - 208016, India

Tóm tắt

Từ khóa


Tài liệu tham khảo

Dirac, 1929, Proc. Roy. Soc. (London), 123A, 714, 10.1098/rspa.1929.0094

Kouri, 1974, Chem. Phys. Lett., 24, 37, 10.1016/0009-2614(74)80208-3

Connor, 1979, Comput. Phys. Commun., 17, 117, 10.1016/0010-4655(79)90075-4

Walker, 1980, Ann. Rev. Phys. Chem., 31, 401, 10.1146/annurev.pc.31.100180.002153

Basilevsky, 1982, Advan. Quantum Chem., 15, 1, 10.1016/S0065-3276(08)60121-5

Kuppermann, 1975, J. Chem. Phys., 62, 2502, 10.1063/1.430733

Schatz, 1976, J. Chem. Phys., 65, 4668, 10.1063/1.432919

Elkowitz, 1975, J. Chem. Phys., 62, 2504, 10.1063/1.430734

Elkowitz, 1975, J. Chem. Phys., 63, 702, 10.1063/1.431349

Walker, 1978, J. Chem. Phys., 69, 2922, 10.1063/1.436861

Liu, 1973, J. Chem. Phys., 58, 1925, 10.1063/1.1679454

Liu, 1984, J. Chem. Phys., 80, 581, 10.1063/1.446441

Siegbahn, 1978, J. Chem. Phys., 68, 2457, 10.1063/1.436018

Truhlar, 1979, J. Chem. Phys., 68, 2466, 10.1063/1.436019

Truhlar, 1979, J. Chem. Phys., 71, 1514, 10.1063/1.438835

Webster, 1986, J. Chem. Phys., 85, 4744, 10.1063/1.451751

Kuppermann, 1986, J. Chem. Phys., 84, 5962, 10.1063/1.450781

Linderberg, 1986, Intern. J. Quantum Chem., S19, 467

Linderberg, 1987, Intern. J. Quantum Chem., XXXI, 65, 10.1002/qua.560310108

Drolshagen, 1985, Comments At. Mol. Phys., 17, 47

Mazur, 1959, J. Chem. Phys., 31, 1395, 10.1063/1.1730605

McCullough, 1969, J. Chem. Phys., 51, 1253, 10.1063/1.1672133

McCullough, 1971, J. Chem. Phys., 54, 3578, 10.1063/1.1675384

McCullough, 1969, J. Chem. Phys., 51, 3592, 10.1063/1.1672133

Porter, 1964, J. Chem. Phys., 40, 1105, 10.1063/1.1725256

Askar, 1978, J. Chem. Phys., 68, 2794, 10.1063/1.436072

Rubin, 1979, J. Chem. Phys., 70, 4811, 10.1063/1.437245

Harmuth, 1957, J. Math. and Phys., 36, 269, 10.1002/sapm1957361269

Kosloff, 1983, J. Comput. Phys., 52, 35, 10.1016/0021-9991(83)90015-3

Heller, 1975, J. Chem. Phys., 62, 1544, 10.1063/1.430620

Kulander, 1978, J. Chem. Phys., 69, 5064, 10.1063/1.436497

Kulander, 1981, Nucl. Phys. A, 353, 341c, 10.1016/0375-9474(81)90720-X

Leforestier, 1984, Chem. Phys., 87, 241, 10.1016/0301-0104(84)85050-8

Polanyi, 1972, Acc. Chem. Res., 5, 161, 10.1021/ar50053a001

Agrawal, 1985, Chem. Phys. Lett., 114, 343, 10.1016/0009-2614(85)85096-X

Mohan, 1986, Ph.D. Thesis

Gerber, 1986, Comput. Phys. Rep., 5, 59, 10.1016/0167-7977(86)90024-9

Goldberg, 1967, Am. J. Phys., 35, 177, 10.1119/1.1973991

Goldberg, 1968, Am. J. Phys., 36, 454, 10.1119/1.1974560

Bramhall, 1970, Am. J. Phys., 38, 1136, 10.1119/1.1976566

Deutchman, 1971, Am. J. Phys., 39, 952, 10.1119/1.1986332

Hamilton, 1972, Am. J. Phys., 40, 1657, 10.1119/1.1987006

Merrill, 1973, Am. J. Phys., 41, 1101, 10.1119/1.1987482

Bolemon, 1975, Am. J. Phys., 43, 270, 10.1119/1.10068

Segre, 1976, Am. J. Phys., 44, 729, 10.1119/1.10120

Bradford, 1976, Am. J. Phys., 44, 1058, 10.1119/1.10201

Hammer, 1977, Am. J. Phys., 45, 933, 10.1119/1.10854

Berry, 1979, Am. J. Phys., 47, 264, 10.1119/1.11855

Gijzeman, 1979, Am. J. Phys., 47, 384, 10.1119/1.11567

Lai, 1979, Am. J. Phys., 47, 766, 10.1119/1.11924

Grübl, 1980, Am. J. Phys., 48, 484, 10.1119/1.12314

Klein, 1980, Am. J. Phys., 48, 1035, 10.1119/1.12300

Chen, 1982, Am. J. Phys., 50, 902, 10.1119/1.12969

Chen, 1983, Am. J. Phys., 51, 570, 10.1119/1.13206

Galbraith, 1984, Am. J. Phys., 52, 60, 10.1119/1.13811

Chen, 1984, Am. J. Phys., 52, 988, 10.1119/1.13774

Jackson, 1971, Ph.D. Thesis

Skodje, 1984, J. Chem. Phys., 80, 3123, 10.1063/1.447127

Skodje, 1984, Chem. Phys. Lett., 109, 227, 10.1016/0009-2614(84)85724-3

Heather, 1985, Chem. Phys. Lett., 118, 558, 10.1016/0009-2614(85)85353-7

Heller, 1978, J. Chem. Phys., 68, 2066, 10.1063/1.436029

Heller, 1978, J. Chem. Phys., 68, 3891, 10.1063/1.436197

Kulander, 1978, J. Chem. Phys., 69, 2439, 10.1063/1.436930

Brown, 1981, J. Chem. Phys., 75, 186, 10.1063/1.441822

Lee, 1982, J. Chem. Phys., 76, 3035, 10.1063/1.443342

Heller, 1981, 103

Heller, 1981, Acc. Chem. Res., 14, 368, 10.1021/ar00072a002

Lee, 1979, J. Chem. Phys., 71, 4777, 10.1063/1.438316

Heller, 1982, J. Phys. Chem., 86, 1822, 10.1021/j100207a018

Tannor, 1982, J. Chem. Phys., 77, 202, 10.1063/1.443643

Heller, 1980, J. Chem. Phys., 72, 1337, 10.1063/1.439197

Heller, 1981, J. Phys. Chem., 85, 307, 10.1021/j150604a001

Davis, 1981, J. Chem. Phys., 75, 246, 10.1063/1.441832

Drolshagen, 1983, J. Chem. Phys., 79, 2072, 10.1063/1.445992

Drolshagen, 1984, Surface. Sci., 139, 260, 10.1016/0039-6028(84)90021-9

Drolshagen, 1985, Chem. Phys. Lett., 122, 333, 10.1016/0009-2614(85)80232-3

Imre, 1982, J. Phys. Chem., 86, 2564, 10.1021/j100211a004

Imre, 1984, J. Phys. Chem., 88, 3956, 10.1021/j150662a017

Coalson, 1982, Chem. Phys. Lett., 90, 301, 10.1016/0009-2614(82)83244-2

Coalson, 1983, J. Chem. Phys., 79, 6150, 10.1063/1.445797

Jackson, 1985, J. Chem. Phys., 82, 5707, 10.1063/1.448558

Sawada, 1985, J. Chem. Phys., 83, 3009, 10.1063/1.449204

Heller, 1976, J. Chem. Phys., 64, 63, 10.1063/1.431911

Frenkel, 1934, Wave Mechanics, 253

McLachlan, 1964, Mol. Phys., 8, 39, 10.1080/00268976400100041

Arickx, 1986, Chem. Phys. Lett., 128, 310, 10.1016/0009-2614(86)80346-3

Lee, 1986, Chem. Phys., 108, 451, 10.1016/0301-0104(86)80112-4

Weiner, 1969, Phys. Rev., 187, 1134, 10.1103/PhysRev.187.1134

Weiner, 1971, J. Chem. Phys., 54, 3534, 10.1063/1.1675377

Glasstone, 1941, The Theory of Rate Processes, 101

Morse, 1929, Phys. Rev., 34, 57, 10.1103/PhysRev.34.57

Brabson, 1973, J. Chem. Educ., 50, 397, 10.1021/ed050p397

1968, 256

Kobeissi, 1985, J. Comput. Phys., 61, 351, 10.1016/0021-9991(85)90069-5

Tran, 1983, J. Math. Phys., 24, 397, 10.1063/1.525693

Feit, 1982, J. Comput. Phys., 47, 412, 10.1016/0021-9991(82)90091-2

Kosloff, 1986, Chem. Phys. Lett., 127, 223, 10.1016/0009-2614(86)80262-7

Agrawal, 1984, J. Chem. Phys., 80, 760, 10.1063/1.446783

1985

Leforestier, 1981, Chem. Phys. Lett., 84, 385, 10.1016/0009-2614(81)80369-7

Agrawal, 1981, J. Chem. Phys., 74, 5076, 10.1063/1.441714

Temperton, 1983, J. Comput. Phys., 52, 1, 10.1016/0021-9991(83)90013-X

Bisseling, 1985, J. Chem. Phys., 83, 993, 10.1063/1.449426

Delves, 1959, Nucl. Phys., 9, 391, 10.1016/0029-5582(58)90372-9

Delves, 1960, Nucl. Phys., 20, 275, 10.1016/0029-5582(60)90174-7

Manz, 1985, Comments At. Mol. Phys., 17, 91

Römelt, 1986

Nakamura, 1986, J. Phys. Chem., 90, 6176, 10.1021/j100281a024

Varga, 1962, Matrix Iterative Analysis, 263

Young, 1973

Tal-Ezer, 1984, J. Chem. Phys., 81, 3967, 10.1063/1.448136

Cooley, 1965, Math. Comput., 19, 297, 10.1090/S0025-5718-1965-0178586-1

Higgins, 1976, Am. J. Phys., 44, 766, 10.1119/1.10128

Cooley, 1969, IEEE Trans. Educ., 12, 27, 10.1109/TE.1969.4320436

NAG Library: Numerical Algorithms Group, Dahresbury Laboratory, UK.

Temperton, 1985, J. Comput. Phys., 58, 283, 10.1016/0021-9991(85)90164-0

Bisseling, 1985, J. Comput. Phys., 59, 136, 10.1016/0021-9991(85)90112-3

b. R.H. Bisseling, P.L Gertitschke, R. Kosloff and J. Manz, to be published.

Abramowitz, 1968, Handbook of Mathematical Functions, 886

Baierlein, 1971, Atoms and Information Theory

S.P. Gejji and N. Sathyamurthy, unpublished.

Bergeron, 1980, Chem. Phys. Lett., 71, 519, 10.1016/0009-2614(80)80216-8

Bondi, 1982, J. Chem. Phys., 76, 4986, 10.1063/1.442845

Garrett, 1980, J. Chem. Phys., 73, 235, 10.1063/1.439922

Kellerhals, 1976, J. Chem. Phys., 64, 818, 10.1063/1.432228

Stroud, 1977, Chem. Phys. Lett., 48, 350, 10.1016/0009-2614(77)80330-8

J.E. Dove, M. Mandy, V. Mohan and N. Sathyamurthy, J. Chem. Phys., to be published.

Sathyamurthy, 1976, J. Chem. Phys., 64, 2259, 10.1063/1.432417

Zuhrt, 1975, Chem. Phys. Lett., 36, 396, 10.1016/0009-2614(75)80266-1

Kosloff, 1983, J. Chem. Phys., 79, 1823, 10.1063/1.445959

Thareja, 1987, J. Phys. Chem., 91, 1790, 10.1021/j100291a022

Hirschfelder, 1976, J. Chem. Phys., 64, 760, 10.1063/1.432223

Schlier, 1983, Chem. Phys., 77, 267, 10.1016/0301-0104(83)85084-8

Singhal, 1985, M. Sc. Project Report

Polanyi, 1979, Faraday Discuss. Chem. Soc., 67, 129

Arrowsmith, 1980, J. Chem. Phys., 73, 5895, 10.1063/1.440033

Arrowsmith, 1983, J. Chem. Phys., 79, 283, 10.1063/1.445522

Polanyi, 1981, J. Chem. Phys., 75, 5951, 10.1063/1.442048

Mayne, 1984, J. Chem. Phys., 80, 4025, 10.1063/1.447283

Mayne, 1984, J. Phys. Chem., 88, 4064, 10.1021/j150662a042

Raynor, 1982, J. Phys. Chem., 86, 1214, 10.1021/j100396a031

Engel, 1985, Chem. Phys. Lett., 122, 103, 10.1016/0009-2614(85)85486-5

Engel, 1985, J. Chem. Phys., 82, 4844, 10.1063/1.448653

Hay, 1982, J. Phys. Chem., 86, 862, 10.1021/j100395a002

Sundberg, 1986, J. Phys. Chem., 90, 5001, 10.1021/j100412a027

Coalson, 1986, J. Chem. Phys., 85, 4322, 10.1063/1.451805

Ford, 1975, J. Chem. Phys., 63, 2019, 10.1063/1.431539

Knapp, 1977, Chem. Phys. Lett., 49, 379, 10.1016/0009-2614(77)80609-X

Bergeron, 1985, Chem. Phys., 93, 253, 10.1016/0301-0104(85)80023-9

Leforestier, 1986, Chem. Phys. Lett., 125, 373, 10.1016/0009-2614(86)85175-2

Leforestier, 1986, 235

Feit, 1983, J. Chem. Phys., 79, 301, 10.1063/1.444501

Kulander, 1986, J. Chem. Phys., 85, 834, 10.1063/1.451291

Kellman, 1981, Chem. Phys. Lett., 83, 304, 10.1016/0009-2614(81)85468-1

Pattengill, 1982, Chem. Phys., 68, 73, 10.1016/0301-0104(82)85081-7

Pattengill, 1983, Chem. Phys., 75, 59, 10.1016/0301-0104(83)85007-1

Manz, 1987, vol. 3

Hose, 1982, J. Chem. Phys., 76, 5356, 10.1063/1.442934

Hose, 1984, Chem. Phys., 84, 375, 10.1016/0301-0104(84)85187-3

Bisseling, 1985, Ber. Bunsenges, Phys. Chem., 89, 270, 10.1002/bbpc.19850890316

Bisseling, 1985, J. Chem. Phys., 83, 993, 10.1063/1.449426

Bisseling, 1987, J. Chem. Phys., 86, 2626, 10.1063/1.452754

Joseph, 1987, Chem. Phys., 113, 223, 10.1016/0301-0104(87)80150-7

Joseph, 1986, Mol. Phys., 58, 1149, 10.1080/00268978600101871

Feit, 1984, J. Chem. Phys., 80, 2578, 10.1063/1.447051

1987, Physics Today, S.34

Broeckhove, 1986, Comments At. Mol. Phys., 17, 221

Broeckhove, 1987, Comments At. Mol. Phys., 19, 277

1985, 256

Clary, 1986

Viswanathan, 1982, J. Chem. Phys., 77, 3939, 10.1063/1.444347

Tannor, 1986, J. Chem. Phys., 85, 5805, 10.1063/1.451542

Kosloff, 1986, J. Comput. Phys., 63, 363, 10.1016/0021-9991(86)90199-3