Numerical application of the coupled-cluster theory with localized orbitals to polymers: III. Bond alternation in trans-polyacetylene

Journal of Physics Condensed Matter

Volumn 9, Issue 9, 1997, Pages 2043-2063

  Knab, Reinhard ^a   Förner, Wolfgang ^a   Ladik, Janos ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CALCULATIONS; CORRELATION METHODS; ELECTRON ENERGY LEVELS; PERTURBATION TECHNIQUES; POLYACETYLENES; POLYMERS;

COUPLED CLUSTER THEORY; ORBITALS; TRANS POLYACETYLENE;

ELECTRONS;

EID: 0031550721     PISSN: 09538984     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-8984/9/9/017     Document Type: Article

References (83)

1. Čížek J 1966 J. Chem. Phys. 45 4256
2. Čížek J 1969 Adv. Chem. Phys. 14 35
3. Čížek J and Paldus J 1971 Int. J. Quantum Chem. 5 359
4. (a) Taylor P R 1994 Lecture Notes in Quantum Chemistry II (European Summer School in Quantum Chemistry) (Springer Lecture Notes in Chemistry 64) ed B O Roos (Berlin: Springer) p 125
5. (b) Förner W 1992 Int. J. Quantum Chem. 43 221; due to some confusions in the references there, reference [60] there has to be replaced by reference [61], reference [61] has to be replaced by reference [129], reference [129] has to be replaced by the original reference [60] and finally the citation [69, 71] on page 236 must read [67, 69].
6. Møller C and Plesset M S 1934 Phys. Rev. 46 618
7. Laidig W D, Purvis G D and Bartlett R J 1982 Int. J. Quantum Chem. QCS 16 561
8. Laidig W D, Purvis G D and Bartlett R J 1983 Chem. Phys. Lett. 97 209
9. Laidig W D, Purvis G D and Bartlett R J 1985 J. Phys. Chem. 89 2161
10. Kirtman B and Dykstra C E 1986 J. Chem. Phys. 85 2791
11. Meyer W and Frommhold L 1986 Phys. Rev. A 33 3807
12. Neuheuser T, von Arnim M and Peyerimhoff S D 1992 Theor. Chim. Acta 83 123
13. Carnell M, Grimm S and Peyerimhoff S D 1994 Chem. Phys. 179 385
14. Pulay P and Saebø S 1986 Theor. Chim. Acta 69 357 and e.g.: Saebø S and Pulay P 1986 Chem. Phys. Lett. 113 Pulay P 1986 J. Chem. Phys. 85 1703 Pulay P 1993 Chem. Phys. Lett. 100 151
15. Pulay P and Saebø S 1986 Theor. Chim. Acta 69 357 and e.g.: Saebø S and Pulay P 1986 Chem. Phys. Lett. 113 Pulay P 1986 J. Chem. Phys. 85 1703 Pulay P 1993 Chem. Phys. Lett. 100 151
16. Pulay P and Saebø S 1986 Theor. Chim. Acta 69 357 and e.g.: Saebø S and Pulay P 1986 Chem. Phys. Lett. 113 Pulay P 1986 J. Chem. Phys. 85 1703 Pulay P 1993 Chem. Phys. Lett. 100 151
17. Pulay P and Saebø S 1986 Theor. Chim. Acta 69 357 and e.g.: Saebø S and Pulay P 1986 Chem. Phys. Lett. 113 Pulay P 1986 J. Chem. Phys. 85 1703 Pulay P 1993 Chem. Phys. Lett. 100 151
18. Förner W 1987 Chem. Phys. 114 21
19. Hampel C and Werner H-J 1996 J. Chem. Phys. 104 6286
20. Förner W 1985 PhD Thesis Friedrich-Alexander-University, Erlangen-Nürnberg
21. Förner W, Čížek J, Otto P, Ladik J and Steinborn E O 1985 Chem. Phys. 97 235
22. Förner W, Ladik J, Otto P and Čížek J 1985 Chem. Phys. 97 251
23. Förner W, Pylypow J and Čížek J 1986 Chem. Phys. 110 355
24. Förner W and Seel M 1987 J. Chem. Phys. 87 443
25. Boys F S 1960 Rev. Mod. Phys. 32 2
26. Edmiston C and Ruedenberg K 1963 Rev. Mod. Phys. 34 457
27. Čížek J, Förner W and Ladik J 1983 Theor. Chim. Acta 64 107
28. Stollhoff G and Fulde P 1977 Z. Phys. B 26 251
29. Stollhoff G and Fulde P 1978 Z. Phys. B 29 231
30. Stollhoff G and Fulde P 1980 J. Chem. Phys. 73 4548
31. Kiel B, Stollhoff G, Weigel C, Fulde P and Stoll H 1982 Z. Phys. B 46 1
32. Stollhoff G and Bohnen K P 1988 Phys. Rev. B 37 4678
33. Fulde P 1989 J. Mol. Struct. 202 63 König G and Stollhoff G 1990 Phys. Rev. Lett. 65 1239
34. Fulde P 1989 J. Mol. Struct. 202 63 König G and Stollhoff G 1990 Phys. Rev. Lett. 65 1239
35. Suhai S and Ladik J 1982 J. Phys. C: Solid State Phys. 15 4327
36. Ladik J 1988 Quantum Theory of Polymers as Solids (New York: Plenum) ch 5
37. Toyozawa Y 1954 Prog. Theor. Phys. (Kyoto) 12 422
38. Suhai S 1983 Habilitation Thesis Friedrich-Alexander-University, Erlangen-Nürnberg
39. Suhai S 1983 Phys. Rev. B 27 3506
40. Suhai S 1984 Phys. Rev. B 29 4570
41. Suhai S 1984 Int. J. Quantum Chem. BCS 11 223
42. Suhai S 1985 J. Mol. Struct. 123 97 Otto P and Sutjianto A 1991 J. Mol. Struct. (Theochem.) 231 277
43. Suhai S 1985 J. Mol. Struct. 123 97 Otto P and Sutjianto A 1991 J. Mol. Struct. (Theochem.) 231 277
44. Liegener C-M and Ladik J 1986 Chem. Phys. 106 339
45. Liegener C-M 1985 J. Phys. C: Solid State Phys. 18 6011 Liegener C-M 1988 J. Chem. Phys. 88 6999
46. Liegener C-M 1985 J. Phys. C: Solid State Phys. 18 6011 Liegener C-M 1988 J. Chem. Phys. 88 6999
47. Suhai S 1994 Phys. Rev. B 50 14791 Suhai S 1995 Phys. Rev. B 51 16553
48. Suhai S 1994 Phys. Rev. B 50 14791 Suhai S 1995 Phys. Rev. B 51 16553
49. Fink K and Staemmler V 1995 J. Chem. Phys. 103 2603
50. Ye Y-J, Förner W and Ladik J 1993 Chem. Phys. 178 1
51. Knab R, Förner W, Čížek J and Ladik J 1996 J. Mol. Struct. (Theochem.) 366 11
52. Liegener C-M 1985 J. Phys. C: Solid State Phys. 18 6011
53. Liegener C-M and Ladik J 1987 Phys. Rev. B 35 6403 Liegener C-M 1988 J. Chem. Phys. 88 6999 Liegener C-M 1988 Habilitation Thesis Friedrich-Alexander-University, Erlangen-Nürnberg
54. Liegener C-M and Ladik J 1987 Phys. Rev. B 35 6403 Liegener C-M 1988 J. Chem. Phys. 88 6999 Liegener C-M 1988 Habilitation Thesis Friedrich-Alexander-University, Erlangen-Nürnberg
55. Liegener C-M and Ladik J 1987 Phys. Rev. B 35 6403 Liegener C-M 1988 J. Chem. Phys. 88 6999 Liegener C-M 1988 Habilitation Thesis Friedrich-Alexander-University, Erlangen-Nürnberg
56. Otto P 1992 Phys. Rev. B 45 10876
57. Del Re G, Ladik J and Biczó G 1967 Phys. Rev. 155 997
58. André J-M, Gouverneur L and Leroy G 1967 Int. J. Quantum Chem. 1 427 André J-M, Gouverneur L and Leroy G 1967 Int. J. Quantum Chem. 1 451
59. André J-M, Gouverneur L and Leroy G 1967 Int. J. Quantum Chem. 1 427 André J-M, Gouverneur L and Leroy G 1967 Int. J. Quantum Chem. 1 451
60. Peacock T E and McWeeny R 1959 Proc. Phys. Soc. 74 385
61. Wannier G H 1934 Phys. Rev. 52 191
62. Kohn W 1958 Phys. Rev. 110 857 Kohn W 1959 Phys. Rev. 115 809 Kohn W 1959 Phys. Rev. 115 1460 Kohn W 1970 Phys. Rev. B 7 4388
63. Kohn W 1958 Phys. Rev. 110 857 Kohn W 1959 Phys. Rev. 115 809 Kohn W 1959 Phys. Rev. 115 1460 Kohn W 1970 Phys. Rev. B 7 4388
64. Kohn W 1958 Phys. Rev. 110 857 Kohn W 1959 Phys. Rev. 115 809 Kohn W 1959 Phys. Rev. 115 1460 Kohn W 1970 Phys. Rev. B 7 4388
65. Kohn W 1958 Phys. Rev. 110 857 Kohn W 1959 Phys. Rev. 115 809 Kohn W 1959 Phys. Rev. 115 1460 Kohn W 1970 Phys. Rev. B 7 4388
66. Blount E I 1962 Solid State Physics vol 13 (New York: Academic) p 305
67. Förner W 1996 J. Mol. Struct. (Theochem.) 362 101
68. Otto P, program package for the solution of the HF-CO problem and for CMP2 calculations on quasi-one-dimensional chains (Chair for Theoretical Chemistry, University Erlangen-Nürnberg, Egerlandstrasse 3, D-91058 Erlangen, Germany), unpublished
69. Bogar F and Ladik J, CMP2 program for quasi-one-dimensional chains (Chair for Theoretical Chemistry, University Erlangen-Nürnberg, Egerlandstrasse 3, D-91058 Erlangen, Germany), unpublished
70. Liegener C-M, CMP2 program for quasi-one-dimensional chains (Chair for Theoretical Chemistry, University Erlangen-Nürnberg, Egerlandstrasse 3, D-91058 Erlangen, Germany), unpublished
71. Palmer I J and Ladik J 1994 J. Comput. Chem. 15 814
72. Förner W, unpublished
73. Clementi E 1967 J. Chem. Phys. 46 3851
74. Gianolio L and Clementi E 1980 Gazz. Cimento Ital. 110 179
75. Paldus J, Takahashi M and Cho R W H 1984 Phys. Rev. B 30 4267
76. Förner W 1994 Adv. Quantum Chem. 25 207
77. König G and Stollhoff G 1990 Phys. Rev. Lett. 65 1249
78. Slater J C 1974 Quantum Theory of Molecules and Solids vol 4 (New York: McGraw-Hill)
79. Becke A D 1988 Phys. Rev. A 38 3098
80. Becke A D 1993 J. Chem. Phys. 98 5648
81. Vosko S H, Wilk L and Nusair M 1980 Can. J. Phys. 58 1200
82. Lee C, Yang W and Parr R G 1988 Phys. Rev. B 37 785
83. Perdew J P and Wang Y 1986 Phys. Rev. B 33 8800