A valence bond study of the low-lying states of the NF molecule

ChemPhysChem

Volumn 9, Issue 10, 2008, Pages 1442-1452

  Su, Peifeng ^a   Wu, Wei ^a   Shaik, Sason ^c   Hiberty, Philippe C ^b  

^a XIAMEN UNIVERSITY   (China)

^b UNIVERSITÉ PARIS SUD   (France)

^c HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

Ab initio calculations; Dipole moment; Dissociation energy; Electronic structure; Valence bond theory

Indexed keywords

CALCULATIONS; CHARGE TRANSFER; CHEMICAL BONDS; COMPUTATION THEORY; DIPOLE MOMENT; ELECTRONEGATIVITY; ELECTRONIC STRUCTURE; GROUND STATE; MOLECULES; WAVE FUNCTIONS;

AB INITIO CALCULATIONS; CONFIGURATION INTERACTIONS; DISSOCIATION ENERGIES; EQUILIBRIUM DISTANCES; SELF-CONSISTENT FIELD; SINGLET EXCITED STATE; SPECTROSCOPIC PROPERTY; VALENCE BOND THEORY;

EXCITED STATES;

EID: 47949099586     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200800143     Document Type: Article

References (49)

1. D. E. Milligan, M. E. Jacox, J. Chem. Phys. 1964, 40, 2461.
2. a) A. E. Douglas, W. E. Jones, Can. J. Phys. 1966, 44, 2251;
3. b) W. E. Jones, Can. J. Phys. 1967, 45, 21.
4. a) P. B. Davies, P. A. Hamilton, M. J. Okumura, Chem. Phys. 1981, 75, 4294;
5. b) P. B. Davies, W. J. Rothwell, Proc. R. Soc. London Ser. A 1983, 389, 205.
6. a) S. Yamamoto, S. J. Saito, Chem. Phys. 1987, 86, 102;
7. b) K. Kobayashi, S. Saito, J. Chem. Phys. 1998, 108, 6606.
8. A. H. Curran, R. G. Macdonald, A. J. Stone, B. A. Thrush, Proc. R. Soc. London Ser. A 1973, 332, 355.
9. J. P. Malins, D. W. Setser, J. Phys. Chem. 1981, 85, 1342.
10. a) R. D. Coombe, A. D. Pritt, Jr., Chem. Phys. Lett. 1978, 58, 606;
11. b) J. Habdas, S. Wategaonkar, D. W. Setser, J. Phys. Chem. 1987, 91, 451.
12. K. P. Huber, G. Herzberg, Molecular Spectra and Molecular Structure IV: onstants of Diatomic Molecules, Van Nostrand/Reinhold, New York, 1979.
13. P. A. G. O'Hare, A. C. Wahl, J. Chem. Phys. 1971, 54, 4563.
14. M. W. Chase, Jr., C. A. Davies, J. R. Downey, D. J. Frurip, R. A. MacDonald, A. N. Syverud, J. Phys. Chem. Ref. Data 1985, 11, Suppl 1.
15. a) M. Lenzi, G. Di Stefano, G. Piciacchia, A. Ricci, Opt. Commun. 1993, 99, 340;
16. b) G. Di Stefano, M. Lenzi, G. Piciacchia, A. Ricci, Chem. Phys. 1994, 187, 49;
17. c) G. Di Stefano, M. Lenzi, G. Piciacchia, A. Ricci, J. Chem. Phys. 1997, 107, 2752;
18. d) G. Di Stefano, A. Ricci, Chem. Phys. Lett. 2000, 331, 196.
19. R. C. Sahni, Trans. Faraday. Soc. 1967, 63, 801.
20. P. A. G. O'Hare, J. Chem. Phys. 1973, 59, 3842.
21. D. J. Ellis, K. E. Banyard, J. Phys. B 1974, 7, 2021.
22. A. Andersen, Y. Öhrn, J. Mol. Spectrosc. 1973, 45, 358.
23. M. Bettendorff, S. D. Peyerimhoff, Chem. Phys. 1985, 99, 55.
24. a) S. J. Havriliak, D. R. Yarkony, J. Chem. Phys. 1985, 83, 1168;
25. b) D. R. Yarkony, J. Chem. Phys. 1986, 85, 7261.
26. J. A. Montgomery, Jr., G. A. Petersson, M. A. Al-Laham, J. Mantzaris, Chem. Phys. Lett. 1990, 169, 497.
27. a) J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, L. A. Curtiss, J. Chem. Phys. 1989, 90, 5622;
28. b) L. A. Curtiss, K. Raghavachari, G. W. Trucks, J. A. Pople, J. Chem. Phys. 1991, 94, 7221.
29. S. S. Xantheas, T. H. Dunning, Jr., A. Mavridis, J. Chem. Phys. 1997, 106, 3280.
30. A. Ricca, Chem. Phys. Lett. 1998, 294, 454.
31. S. Kardahakis, J. Pitter, P. Čársky, A. Mavridis, Int. J. Quantum Chem. 2005, 104, 458.
32. G. S. Harbison, J. Am. Chem. Soc. 2002, 124, 366.
33. W. Wu, Y. Mo, Z. Cao, Q. Zhang in Valence Bond Theory (Ed.: D. L. Cooper), Elsevier, Amsterdam, 2002, pp. 143-185.
34. a) J. Verbeek, J. H. van Lenthe, J. Mol. Struct. 1991, 229, 115;
35. b) J. H. van Lenthe, Int. J. Quantum Chem. 1991, 40, 201;
36. c) G. G. Balint-Kurti, P. R. Benneyworth, M. J. Davis, I. H. Williams, J. Phys. Chem. 1992, 96, 4346.
37. a) P. C. Hiberty, J. P. Flament, E. Noizet, Chem. Phys. Lett. 1992, 189, 259;
38. b) P. C. Hiberty, S. Humbel, C. P. Byrman, J. H. van Lenthe, J. Chem. Phys. 1994, 101, 5969;
39. c) P. C. Hiberty, S. Shaik, Theor. Chem. Acc. 2002, 108, 255.
40. a) W. Wu, L. Song, Z. Cao, Q. Zhang, S. Shaik, J. Phys. Chem. A 2002, 106, 2721;
41. b) L. Song, W. Wu, Q. Zhang, S. Shaik, J. Comput. Chem. 2004, 25, 472;
42. c) L. Song, W. Wu, Z. Cao, Q. Zhang, Chem. J. Chin. Univ. 2001, 22, 1896.
43. H. B. Chirgwin, C. A. Coulson, Proc. R. Soc. London Ser. A 1950, 2, 196.
44. a) L. Song, W. Wu, Y. Mo, Q. Zhang, XMVB:An Ab Initio Nonorthogonal Valence Bond Program, Xiamen University, Xiamen, 1999;
45. b) L. Song, Y. Mo, Q. Zhang, W. Wu, J. Comput. Chem. 2005, 26, 514.
46. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, J. A. Pople, Gaussian98 (Revision A.7), Gaussian, Inc., Pittsburgh, PA, 1998..
47. H. Weyl, The Theory of Groups and Quantum Mechanics, Dover, New York, 1956.
48. P. Su, L. Song, W. Wu, P. C. Hiberty, S. Shaik, J. Comput. Chem. 2007, 28, 185.
49. S. Shaik, D. Danovich, B. Silvi, D. L. Lauvergnat, P. C. Hiberty, Chem. Eur. J. 2005, 11, 6358.