Intermolecular interactions of formic acid with benzene: Energy decomposition analyses with ab initio MP2 and double-hybrid density functional computations

International Journal of Quantum Chemistry

Volumn 113, Issue 21, 2013, Pages 2355-2360

  Yu, Feng ^a  

^a XI'AN TECHNOLOGICAL UNIVERSITY   (China)

Author keywords

benzene (C6H6); double hybrid density functional; energy decomposition analysis; formic acid (HCOOH); MP2

Indexed keywords

DENSITY FUNCTIONAL COMPUTATIONS; DENSITY FUNCTIONALS; ENERGY DECOMPOSITION ANALYSIS; INTERMOLECULAR INTERACTIONS; LOCALIZED MOLECULAR ORBITALS; MP2; NON-COVALENT INTERACTION; NONCOVALENT COMPLEXATION;

BENZENE; FORMIC ACID; IONS; MOLECULAR ORBITALS;

COMPLEXATION;

EID: 84884985816     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.24460     Document Type: Article

References (52)

1. Y. Zhao, H. T. Ng, E. Hanson, J. Chem. Theory Comput. 2009, 5, 2726.
2. Y. Zhao, B. J. Lynch, D. G. Truhlar, J. Phys. Chem. A 2004, 108, 4786.
3. Y. Zhao, B. J. Lynch, D. G. Truhlar, Phys. Chem. Chem. Phys. 2005, 7, 43.
4. S. Grimme, J. Chem. Phys. 2006, 124, 034108.
5. T. Schwabe, S. Grimme, Phys. Chem. Chem. Phys. 2006, 8, 4398.
6. T. Schwabe, S. Grimme, Phys. Chem. Chem. Phys. 2007, 9, 3397.
7. A. Tarnopolsky, A. Karton, R. Sertchook, D. Vuzman, J. M. L. Martin, J. Phys. Chem. A 2008, 112, 3.
8. A. Karton, A. Tarnopolsky, J.- F. Lamère, G. C. Schatz, J. M. L. Martin, J. Phys. Chem. A 2008, 112, 12868.
9. J. C. Sancho-García, A. J. Pérez-Jiménez, J. Chem. Phys. 2009, 131, 084108.
10. T. Benighaus, R. A. DiStasio, Jr., R. C. Lochan, J.- D. Chai, M. Head-Gordon, J. Phys. Chem. A 2008, 112, 2702.
11. J.- D. Chai, M. Head-Gordon, J. Chem. Phys. 2009, 131, 174105.
12. Y. Zhang, X. Xu, W. A. Goddard, III, Proc. Natl. Acad. Sci. USA 2009, 106, 4963.
13. I. Y. Zhang, X. Xu, Y. Jung, W. A. Goddard, III, Proc. Natl. Acad. Sci. USA 2011, 108, 19896.
14. I. Y. Zhang, J. Wu, X. Xu, Chem. Commun. 2010, 46, 3057.
15. I. Y. Zhang, Y. Luo, X. Xu, J. Chem. Phys. 2010, 132, 194105.
16. I. Y. Zhang, Y. Luo, X. Xu, J. Chem. Phys. 2010, 133, 104105.
17. I. Y. Zhang, X. Xu, Int. Rev. Phys. Chem. 2011, 30, 115.
18. S. Kozuch, D. Gruzman, J. M. L. Martin, J. Phys. Chem. C 2010, 114, 20801.
19. S. Kozuch, J. M. L. Martin, Phys. Chem. Chem. Phys. 2011, 13, 20104.
20. K. Sharkas, J. Toulouse, A. Savin, J. Chem. Phys. 2011, 134, 064113.
21. L. Goerigk, S. Grimme, J. Chem. Theory Comput. 2011, 7, 291.
22. B. Chan, L. Radom, J. Chem. Theory Comput. 2011, 7, 2852.
23. E. Brémond, C. Adamo, J. Chem. Phys. 2011, 135, 024106.
24. A. Mohajeri, M. Alipour, J. Chem. Phys. 2012, 136, 124111.
25. P. Su, H. Li, J. Chem. Phys. 2009, 131, 014102.
26. C. Møller, M. S. Plesset, Phys. Rev. 1934, 46, 618.
27. C. M. Aikens, S. P. Webb, R. L. Bell, G. D. Fletcher, M. W. Schmidt, M. S. Gordon, Theor. Chem. Acc. 2003, 110, 233.
28. D. L. Crittenden, J. Phys. Chem. A 2009, 113, 1663.
29. Y. Zhao, D. G. Truhlar, J. Phys. Chem. A 2005, 109, 5656.
30. R. Peverati, D. G. Truhlar, arXiv:1212.0944 [physics.chem-ph].
31. Y. Zhao, D. G. Truhlar, J. Chem. Theory Comput. 2005, 1, 415.
32. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, J. A. Montgomery, J. Comput. Chem. 1993, 14, 1347.
33. M. S. Gordon, M. W. Schmidt, In Theory and Applications of Computational Chemistry, The First Forty Years;, C. E. Dykstra, G. Frenking, K. S. Kim, G. E. Scuseria, Eds.; Elsevier: Amsterdam, 2005; pp. 1167-1189.
34. B. M. Bode, M. S. Gordon, J. Mol. Graphics Model. 1998, 16, 133.
35. R. Krishnan, J. S. Binkley, R. Seeger, J. A. Pople, J. Chem. Phys. 1980, 72, 650.
36. M. J. Frisch, J. A. Pople, J. S. Binkley, J. Chem. Phys. 1984, 80, 3265.
37. T. Clark, J. Chandrasekhar, G. W. Spitznagel, P. v. R. Schleyer, J. Comput. Chem. 1983, 4, 294.
38. I. C. Hayes, A. J. Stone, Mol. Phys. 1984, 53, 83.
39. S. F. Boys, F. Bernardi, Mol. Phys. 1970, 19, 553.
40. V. I. Lebedev, D. N. Laikov, Dokl. Math. 1999, 59, 477.
41. F. Yu, J. Comput. Chem. 2012, 33, 1347.
42. S. Grimme, J. Antony, S. Ehrlich, H. Krieg, J. Chem. Phys. 2010, 132, 154104.
43. R. Peverati, K. K. Baldridge, J. Chem. Theory Comput. 2008, 4, 2030.
44. T. H. Dunning, Jr., J. Chem. Phys. 1989, 90, 1007.
45. D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 1993, 98, 1358.
46. G. R. Jenness, K. D. Jordan, J. Phys. Chem. C 2009, 113, 10242.
47. A. Heßelmann, G. Jansen, M. Schütz, J. Chem. Phys. 2005, 122, 014103.
48. F. Neese, WIREs Comput. Mol. Sci. 2012, 2, 73.
49. Y. Zhao, D. G. Truhlar, Theor. Chem. Acc. 2008, 120, 215.
50. B. J. Lynch, D. G. Truhlar, J. Phys. Chem. A 2003, 107, 8996.
51. R. Peverati, D. G. Truhlar, J. Chem. Phys. 2011, 135, 191102.
52. J. Zheng, Y. Zhao, D. G. Truhlar, J. Chem. Theory Comput. 2009, 5, 808.