The inclusion of electron correlation in intermolecular potentials: Applications to the formamide dimer and liquid formamide

Theoretical Chemistry Accounts

Volumn 105, Issue 1, 2000, Pages 7-14

  Brdarski, Steve ^a   Åstrand, Per Olof ^b   Karlström, Gunnar ^a  

^a LUND UNIVERSITY   (Sweden)

^b TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

Dispersion interaction; Hydrogen bonds; Molecular dynamics; Polarizable potentials

Indexed keywords

EID: 0034311322     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140000180     Document Type: Article

References (54)

1. Karim OA (1991) Chem Phys Lett 184: 560
2. Perera L, Berkowitz ML (1991) J Chem Phys 95: 1954
3. Perera L, Berkowitz ML (1993) J Chem Phys 99: 4236
4. Dans LX, Rice JE, Caldwell J, Kollman PA (1991) J Am Chem Sod 113: 2481
5. Brdarski S, Karlström G (1998) J Phys Chem A 102: 8182
6. Sprik M (1991) J Phys Chem 95: 2283
7. Cabalerio-Lago EM, Rios MA (1998) J Chem Phys 110: 6782
8. Stone AJ, Alderton M (1985) Mol Phys 56: 1047
9. Cioslowski J (1989) J Am Chem Soc 111: 8333
10. Åstrand P-O, Ruud K, Mikkelsen KV, Helgaker T (1998) J Phys Chem A 102: 7686
11. Wallqvist A, Karlström G (1989) Chem Scr 29A: 131
12. Åstrand P-O, Wallqvist A, Karlström G (1994) J Chem Phys 100: 1262
13. Engkvist O, Åstrand P-O, Karlström G (1996) J Phys Chem 100: 6950
14. Karlström G (1981) In: van Duijnen PTh, Nieuwpoort WC (eds) Proceedings of the 5th Seminar on Computational Methods in Quantum Chemistry. Laboratory of Chemical Physics, University of Gronningen, Gronningen, The Netherlands, P353, published by Max-Plank-Institut für Physik und Astrophysik: Institut für Astrophysik, Karl-Schwarzschild-Strasse 1, 857 40 Garching bei München, Deutschland
15. Karlström G (1982) Theor Chim Acta 60: 535
16. Åstrand P-O, Karlström G (1992) Mol Phys 77: 143
17. Kellö V, Roos B-O, Sadlej A-J (1998) Theo Chim Acta 74: 185
18. Schütz M, Brdarski S, Widmark P-O, Lindh R, Karlström G (1997) J Chem Phys 107: 4597
19. Morita A, Kato S (1999) J Chem Phys 110: 11987
20. Szabo A, Ostlund NS (1989) Modern quantum chemistry. McGraw-Hill, New York
21. Møller C, Plesset MS (1934) Phys Rev 46: 618
22. Buckingham AD (1967) Adv Chem Phys 12: 107
23. London F (1930) Z Phys 63: 245
24. London F (1930) Z Phys Chem B 11: 221
25. Stone AJ (1981) Chem Phys Lett 83: 233
26. Karlström G (1980) Theor Chim Acta 55: 233
27. Tang KT, Toennies JP (1984) J Chem Phys 80: 3726
28. Brdarski S, Karlström G, Linse P (1999) J Phys Chem A (submitted)
29. Thole BT (1981) Chem Phys 59: 341
30. de Vries AH, van Duijnen PTh, Zijlstra RWJ, Swart M (1997) J Electron Spectrose Relat Phenom 86: 49
31. van Duijnen PTh, Swart M (1998) J Phys Chem A 102: 2399
32. Jensen L, Åstrand P-O, Sylvester-Hvid KO, Mikkelsen KV (2000) J Phys Chem A104, 1563
33. Burnham CJ, Li J, Xantheas SS, Leslie M (1999) J Chem Phys 110: 4566
34. Kitano M, Kuchitsu K (1974) Bull Chem Soc Jpn 47: 67
35. Schultz G, Hargittai J (1993) J Phys Chem 97: 4966
36. Kwiatkowski JS, Leszczynski J (1993) J Mol Struct 297: 277
37. Pierloot K, Dumez B, Widmark P-O, Roos BO (1995) Theor Chim Acta 90: 87
38. Widmark P-O, Malmqvist P-Å, Roos BO (1990) Theor Chim Acta 77: 291
39. Andersson K, Blomberg MRA, Fülscher MP, Karlstöm G, Lindh R, Malmqvist P-Å, Neogrády P, Olsen J, Roos BO, Sadlei AJ, Schütz M, Seijo L, Serrano-Andrés L, Siegbahn PEM, Widmark PO (1997) MOLCAS, version 4.0. Department of Theoretical Chemistry, Lund University, Sweden
40. (1969) Handbook of chemistry and physics. Chemical Rubber Company, Cleveland, Ohio, Page C-303
41. Linse P, Wallqvist A, Åstrand P-O, Nymand TM, Lobaskin V (1999) MOLSIM 2.6.8. Lund University, Sweden
42. Allen MP, Tildesley DJ (1997) Computer simulation of liquids. Clarendon, Oxford
43. Berendsen HJC, Postma JPM, van Gunsteren WF, Dinola A, Haak JR (1984) J Chem Phys 81: 3684
44. Kurland RJ, Wilson EB (1957) J Chem Phys 27: 585
45. Staley RH, Hardling LB, Goddard WA, Beauchamp JL (1975) Chem Phys Lett 36: 589
46. Sagarik KP, Ahlrichs R (1987) J Chem Phys 86: 5117
47. Gao J, Pavelites JJ, Habibollazadeh D (1996) J Chem Phys 100: 2689
48. Suhai S (1995) J Chem Phys 103: 7030
49. Colominas C, Luque FJ, Orozco M (1999) J Phys Chem 103: 6200
50. Boys SF, Bernardi F (1970) Mol Phys 19: 553
51. Bacon GG (1963) Neutron diffraction. Clarendon Press, Oxford
52. Kalman E, Serke I, Palinkas G, Zeidlen MD, Weissman FJ, Bertagnolli H, Chieuz PZ (1983) 2 Naturforsch A Phys Sci 38: 231
53. Ohtaki H, Funaki A, Rode BM, Reibnegger GJ (1983) Bull Chem Soc Jpn 56: 2116
54. Jorgensen WL, Swenson CJ (1985) J Am Chem Soc 107: 569