Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer

Journal of Chemical Sciences

Volumn 117, Issue 5, 2005, Pages 549-554

  Torrent Sucarrat, Miquel ^a   Duran, Miquel ^a   Luis, Josep M ^a   Solà, Miquel ^a  

^a UNIVERSITY OF GIRONA   (Spain)

Author keywords

Ab initio calculations; Density functional calculations; Hydrogen fluoride dimer; Maximum hardness principle (MHP); Potential energy surface (PES); Spurious stationary points

Indexed keywords

DIMERS; HARDNESS; PROBABILITY DENSITY FUNCTION;

AB INITIO CALCULATIONS; DENSITY FUNCTIONAL CALCULATIONS; HYDROGEN FLUORIDE DIMERS; MAXIMUM HARDNESS PRINCIPAL; POTENTIAL ENERGY SURFACE (PES); SPURIOUS STATIONARY POINTS;

HYDROGEN;

EID: 27844597356     PISSN: 02534134     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF02708361     Document Type: Article

References (81)

1. Schlegel H B 1987 Ab initio methods in quantum chemistry (ed.) K P Lawley (New York: John Wiley & Sons)
2. Cramer C J 2002 Essentials of computational chemistry (New York: John Wiley & Sons)
3. (a) Cremer D 1978 J. Chem. Phys. 69 4440;
4. (b) Cremer D 1978 J. Chem. Phys. 69 4456;
5. (c) Grev R S and Schaefer H F III 1984 J. Chem. Phys. 82 4126;
6. (d) Szczesniak M M, Scheiner S and Bouteiller Y 1984 J. Chem. Phys. 81 5024;
7. (e) Flaud J-M, Camy-Peyret C, Johns J W C and Carli B 1989 J. Chem. Phys. 91 1504;
8. (f) Shen M, Xie Y, Schaefer H F III and Deakyne C A 1990 J. Chem. Phys. 93 3379;
9. (g) Turi L and Dannenberg J J 1993 J. Phys. Chem. 97 7899;
10. (h) Ma N L, Wong S S, Paddon-Row M N and Li W-K 1993 Chem. Phys. Lett. 213 189;
11. (i) Simon S, Duran M and Dannenberg J J 1996 J. Chem. Phys. 105 11024;
12. (j) Nielsen I M B, Allen W D, Császár A G and Schaefer H F II 1997 J. Chem. Phys. 107 1195;
13. (k) Re S, Osamura Y, Suzuki Y and Schaefer H F III 1998 J. Chem. Phys. 109 973;
14. (l) Tsuzuki S, Uchimaru T, Mikami M and Tanabe K 1998 J. Chem. Phys. 109 2169;
15. (m) Valeev E F and Schaefer H F III 1998 J. Chem. Phys. 108 7197;
16. (n) Kisiel Z, Pietrewicz B A, Fowler P W, Legon A C and Steiner E 2000 J. Phys. Chem. A104 6970;
17. (o) Salvador P, Simon S, Duran M and Dannenberg J J 2000 J. Chem. Phys. 113 5666;
18. (p) Li Z-H and Fan K-N 2002 J. Phys. Chem. A106 6659;
19. (q) Tommunphean S, Parasuk V and Karpfen A 2002 J. Phys. Chem. A106 438;
20. (r) Wang X-B, Yang X, Wang L-S and Nicholas J B 2002 J. Chem. Phys. 116 561;
21. (s) Giesen D J and Phillips J A 2003 J. Phys. Chem. A107 4009;
22. (t) Fiacco D L and Leopold K R 2003 J. Phys. Chem. A107 2808
23. Maerker C, Schleyer P v R, Liedl K R, Ha T-K, Quack M and Suhm M A 1997 J. Comput. Chem. 18 1695
24. Howard B J, Dyke T R and Klemperer W 1984 J. Chem. Phys. 81 5417
25. Del Bene J E, Pearson W B and Szczepaniak K 1995 J. Phys. Chem. 99 10705
26. Hobza P, Sponer J and Reschel R 1995 J. Comput. Chem. 11 1315
27. Salvador P, Fradera X and Duran M 2000 J. Chem. Phys. 112 10106
28. Parr R G and Yang W 1989 Density-functional theory of atoms and molecules (New York: Oxford University Press)
29. Koch W and Holthausen M C 2000 Chemist's guide to density functional theory (Weinheim: Wiley-VCH)
30. Torrent-Sucarrat M, Luis J M, Duran M and Solà M 2004 J. Chem. Phys. 23 10914
31. Pearson R G 1997 Chemical hardness: Applications from molecules to solids (Weinheim: Wiley-VCH)
32. Parr R G and Pearson R G 1983 J. Am. Chem. Soc. 105 7512
33. Chermette H 1999 J. Comput. Chem. 20 129
34. Geerlings P, De Proft F and Langenaeker W 2003 Chem. Rev. 103 1793
35. (a) Pearson R G 1987 J. Chem. Educ. 64 561;
36. (b) Pearson R G 1999 J. Chem. Educ. 76 267
37. Parr R G and Chattaraj P K 1991 J. Am. Chem. Soc. 113 1854
38. (a) Pearson R G and Palke W E 1992 J. Phys. Chem. 96 3283;
39. (b) Makov G 1995 J. Phys. Chem. 99 9337;
40. (c) Pal S, Vaval N and Roy R 1993 J. Phys. Chem. 97 4404;
41. (d) Chattaraj P K, Fuentealba P, Jaque P and Toro-Labbé A 1999 J. Phys. Chem. A103 9307
42. (a) Cárdenas-Jirón G I, Lahsen J and Toro-Labbé A 1995 J. Phys. Chem. 99 5325;
43. (b) Cárdenas-Jirón G I and ToroLabbé A 1995 J. Phys. Chem. 99 12730;
44. (c) Cárdenas-Jirón G I, Gutiérrez-Oliva S, Melin J and Toro-Labbé A 1997 J. Phys. Chem. A101 4621;
45. (d) Cárdenas-Jirón G I and Toro-Labbé A 1997 J. Mol. Struct. (Theochem.) 390 79;
46. (e) Gutiérrez-Oliva S, Letelier J R and Toro-Labbé A 1999 Mol. Phys. 96 61;
47. (f) Uchimaru T, Chandra A K, Kawahara S, Matsumura K, Tsuzuki S and Mikami M 2001 J. Phys. Chem. A105 1343;
48. (g) Parthasarathi R, Padmanabhan J, Subramanina V, Maiti B and Chattaraj P K 2003 J. Phys. Chem. A107 10346;
49. (h) Cadet J, Grand A, Morell C, Letelier J R, Moncada J L and Toro-Labbé A 2003 J. Phys. Chem. A107 5334;
50. (i) Chattaraj P K, Gutiérrez-Oliva S, Jaque P and Toro-Labbé A 2003 Mol. Phys. 101 2841;
51. (j) Gutiérrez-Oliva S and Toro-Labbé A 2004 Chem. Phys. Lett. 383 435
52. (a) Datta D 1992 J. Phys. Chem. 96 2409;
53. (b) Kar T and Scheiner S 1995 J. Phys. Chem. 99 8121;
54. (c) Chattaraj P K, Cedillo A, Parr R G and Arnett EM 1995 J. Org. Chem. 60 4707;
55. (d) Ghanty T K and Ghosh S K 1996 J. Phys. Chem. 100 12295;
56. (e) Toro-Labbé A 1999 J. Phys. Chem. A103 4398;
57. (f) Pérez P and Toro-Labbé A 2000 J. Phys. Chem. A104 1557;
58. (g) Chattaraj P K, Fuentealba P, Gómez B and Contreras R 2000 J. Am. Chem. Soc. 122 348;
59. (h) Hohm U 2000 J. Phys. Chem. A104 8418;
60. (i) Jaque P and Toro-Labbé A 2000 J. Phys. Chem. A104 995;
61. (j) Jaque P and Toro-Labbé A 2002 J. Chem. Phys. 117 3208;
62. (k) Ghanty T K and Ghosh S K 2002 J. Phys. Chem. A106 4200
63. (a) Kar T, Scheiner S and Sannigrahi AB 1998 J. Phys. Chem. A102 5967;
64. (b) Solà M and Toro-Labbé A 1999 J. Phys. Chem. A103 8847;
65. (c) Nguyen L T, Le T N, De Proft F, Chandra A K, Langenaeker W, Nguyen M T and Geerlings P 1999 J. Am. Chem. Soc. 121 5992;
66. (d) Nguyen L T, De Proft F, Nguyen M T and Geerlings P 2001 J. Org. Chem. 66 4316;
67. (e) Sicilia E, Russo N and Mineva T 2001 J. Phys. Chem. A105 442;
68. (f) Gómez B, Chattaraj P K, Chamorro E, Contreras R and Fuentealba P 2002 J. Phys. Chem. A106 11227;
69. (g) Gómez B, Fuentealba P and Contreras R 2003 Theor. Chem. Acc. 110 421;
70. (h) Blancafort Ll, Torrent-Sucarrat M, Luis J M, Duran M and Sola M 2003 J. Phys. Chem. A107 7337;
71. (i) Torrent-Sucarrat M, Duran M, Luis J M and Solà M 2005 J. Phys. Chem. A109 615
72. (a) Torrent-Sucarrat M, Luis J M, Duran M and Solà M 2001 J. Am. Chem. Soc. 123 7951;
73. (b) Gómez B, Chattaraj P K, Chamorro E, Contreras R and Fuentealba P 2002 J. Phys. Chem. A106 11227;
74. (c) Torrent-Sucarrat M, Luis J M, Duran M and Sola M 2002 J. Chem. Phys. 117 10561
75. Gázquez J L, Martínez A and Méndez F 1993 J. Phys. Chem. 97 4059
76. Koopmans T 1934 Physica (Utrecht) 1 104
77. (a) Lee C, Yang, W and Parr R G 1988 Phys. Rev. B37 785;
78. (b) Becke AD 1993 J. Chem. Phys. 98 5648;
79. (c) Stephens P J, Devlin F J, Chabalowski C F and Frisch M J 1994 J. Phys. Chem. 98 11623
80. Hehre W J, Radom L, Schleyer P v R and Pople J A 1986 Ab initio molecular orbital theory (New York: Wiley)
81. Frisch M J et al 1998 Gaussian 98, revision A.11, Gaussian Inc., Pittsburgh, PA