Ab initio multireference investigation of disjoint diradicals: Singlet versus triplet ground states

ChemPhysChem

Volumn 12, Issue 15, 2011, Pages 2791-2797

  Chattopadhyay, Sudip ^a   Chaudhuri, Rajat K ^b   Sinha Mahapatra, Uttam ^c  

^a INDIAN INSTITUTE OF ENGINEERING SCIENCE AND TECHNOLOGY   (India)

^b INDIAN INSTITUTE OF ASTROPHYSICS   (India)

^c MAULANA AZAD COLLEGE   (India)

Author keywords

ab initio calculations; computational chemistry; correlation energies; electronic structures; radicals

Indexed keywords

CALCULATIONS; COMPUTATION THEORY; COMPUTATIONAL CHEMISTRY; DIHEDRAL ANGLE; ELECTRONIC STRUCTURE; ENERGY GAP; GROUND STATE; PERTURBATION TECHNIQUES;

AB INITIO CALCULATIONS; CONFIGURATION INTERACTIONS; CORRELATION ENERGY; HARMONIC VIBRATIONAL FREQUENCIES; MULTIREFERENCE CALCULATIONS; PLESSET PERTURBATION THEORY; RADICALS; SINGLET AND TRIPLET STATE;

EXCITED STATES;

EID: 80054738308     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.201100430     Document Type: Article

References (54)

1. P. Dowd, W. Chang, C. J. Partian, W. Zhang, J. Phys. Chem. 1993, 97, 13408-13412
2. P. Nachtigall, K. D. Jordan, J. Am. Chem. Soc. 1992, 114, 4743-4747.
3. M. Filatov, S. Shaik, J. Phys. Chem. A 1999, 103, 8885-8889.
4. E. Rodríguez, M. Reguero, R. Caballol, J. Phys. Chem. A 2000, 104, 6253-6258.
5. J. Pittner, P. Nachtigall, P. Čársky, I. Hubač, J. Phys. Chem. A 2001, 105, 1354-1356
6. K. Bhaskaran-Nair, O. Demel, J. Šmydke, J. Pittner, J. Chem. Phys. 2011, 134, 154106.
7. P. J. Dowd, J. Am. Chem. Soc. 1970, 92, 1066-1068.
8. E. P. Clifford, P. G. Wenthold, W. C. Lineberger, G. B. Ellison, C. X. Wang, J. J. Grabowski, F. Vila, K. D. Jordan, J. Chem. Soc. Perkin Trans. 1 1998, 2, 1015-1022.
9. P. Dowd, W. Chang, Y. H. Paik, J. Am. Chem. Soc. 1986, 108, 7416-7417.
10. K. Matsuda, H. Iwamura, J. Am. Chem. Soc. 1997, 119, 1416-1427
11. K. Matsuda, H. Iwamura, J. Chem. Soc. Perkin Trans. 1 1998, 2, 1023-1026.
12. H. C. Longuet-Higgins, J. Chem. Phys. 1950, 18, 265-275.
13. J. A. Berson, in Reactive Intermediate Chemistry (Eds.:, R. A. Moss, M. S. Platz, M. Jones, Jr.,), Wiley, Hoboken, 2004.
14. W. T. Borden, E. R. Davidson, J. Am. Chem. Soc. 1977, 99, 4587 -4594.
15. S. Zilberg, Y. Haas, J. Phys. Chem. A 1998, 102, 10851-10859.
16. J. Mášik, I. Hubač, Adv. Quantum Chem. 1998, 31, 75-104
17. J. Pittner, J. Chem. Phys. 2003, 118, 10876-10889
18. O. Demel, J. Pittner, J. Chem. Phys. 2006, 124, 144112.
19. U. S. Mahapatra, B. Datta, D. Mukherjee, J. Chem. Phys. 1999, 110, 6171-6189
20. U. S. Mahapatra, B. Datta, B. Bandyopadhyay, D. Mukherjee, Adv. Quantum Chem. 1998, 30, 163-193
21. F. A. Evangelista, W. D. Allen, H. F. Schaefer III, J. Chem. Phys. 2006, 125, 154113
22. K. Bhaskaran-Nair, O. Demel, J. Pittner, J. Chem. Phys. 2008, 129, 184105.
23. J. E. Stevens, R. K. Chaudhuri, K. F. Freed, J. Chem. Phys. 1996, 105, 8754-8769
24. C. M. Taylor, R. K. Chaudhuri, K. F. Freed, J. Chem. Phys. 2005, 122, 044317.
25. R. K. Chaudhuri, K. F. Freed, S. Chattopadhyay, U. Sinha Mahapatra, J. Chem. Phys. 2008, 128, 144304
26. S. Chattopadhyay, R. K. Chaudhuri, U. S. Mahapatra, J. Chem. Phys. 2008, 129, 244108.
27. K. Hirao, Int. J. Quantum Chem. 1992, 44, 517-526
28. Chem. Phys. Lett. 1993, 201, 59-66
29. Y.-K. Choe, Y. Nakao, K. Hirao, J. Chem. Phys. 2001, 115, 621-630
30. H. Nakano, J. Nakatani, K. Hirao, J. Chem. Phys. 2001, 114, 1133-1142.
31. H. Nakano, J. Chem. Phys. 1993, 99, 7983-7993
32. H. Nakano, R. Uchiyama, K. Hirao, J. Comput. Chem. 2002, 23, 1166-1175.
33. R. Shephard, Adv. Chem. Phys. 1987, 69, 63-200
34. M. W. Schmidt, M. S. Gordon, Annu. Rev. Phys. Chem. 1998, 49, 233-266, and references therein.
35. S. Chattopadhyay, R. K. Chaudhuri, U. S. Mahapatra, Chem. Phys. Lett. 2010, 491, 102-108
36. S. Chattopadhyay, R. K. Chaudhuri, K. F. Freed, Phys. Chem. Chem. Phys. 2011, 13, 7514-7523.
37. S. Chattopadhyay, R. K. Chaudhuri, K. F. Freed, J. Phys. Chem. A 2011, 115, 3665-3678.
38. S. Grimme, M. Waletzke, Phys. Chem. Chem. Phys. 2000, 2, 2075-2081.
39. K. Hirao, H. Nakano, K. Nakayama, M. Dupuis, J. Chem. Phys. 1996, 105, 9227-9240
40. K. Hirao, H. Nakano, K. Nakayama, J. Chem. Phys. 1997, 107, 9966-9975.
41. A. I. Krylov, Acc. Chem. Res. 2006, 39, 83-91
42. L. V. Slipchenko, A. I. Krylov, J. Chem. Phys. 2005, 123, 084107.
43. M. J. Lenington, P. G. Wenthold, J. Phys. Chem. A 2010, 114, 1334-1337.
44. The GAMESS system of programs by M. Dupuis, D. Spangler, J. J. Wendoloski, National Resource for Computations in Chemistry, Software Catalog, University of California, Berkeley, CA, 1980, Program QG01
45. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, M. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupui, J. A. Montgomery, J. Comput. Chem. 1993, 14, 1347-1363.
46. D. Feller, J. Comput. Chem. 1996, 17, 1571-1586
47. K. L. Schuchardt, B. T. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, T. L. Windus, J. Chem. Inf. Model. 2007, 47, 1045-1052
48. See www.emsl.pnl.gov/forms/basisform.html.
49. P. Nachtigall, K. Jordan, J. Am. Chem. Soc. 1993, 115, 270-271.
50. Y. Choi, K. D. Jordan, Y. H. Paik, W. Chang, P. J. Dowd, J. Am. Chem. Soc. 1988, 110, 7575-7576
51. J. J. Nash, P. Dowd, K. D. Jordan, J. Am. Chem. Soc. 1992, 114, 10071-10072.
52. Z. Havlas, J. Michl, THEOCHEM 1997, 398-399, 281-291.
53. M. L. Kearley, A. S. Ichimura, P. M. Lahti, J. Am. Chem. Soc. 1995, 117, 5235-5244.
54. J. R. Dias, J. Chem. Inf. Comput. Sci. 2003, 43, 1494-1501.