A comparative post-Hartree-Fock and density functional theory study of monochalcogenide diatomic molecules

Journal of Molecular Structure: THEOCHEM

Volumn 863, Issue 1-3, 2008, Pages 79-83

  Rekhis, Mâamar ^a   Ouamerali, Ourida ^a   Joubert, Laurent ^b   Tognetti, Vincent ^b   Adamo, Carlo ^b  

^a UNIVERSITY OF SCIENCES AND TECHNOLOGY HOUARI BOUMEDIENE   (Algeria)

^b PSL RESEARCH UNIVERSITY   (France)

Author keywords

DFT; Monochalcogenide diatomics; Post HF

Indexed keywords

EID: 47649108569     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.05.018     Document Type: Article

References (33)

1. Greene R.L., Street G.B., and Suter L.J. Phys. Rev. Lett. 34 (1975) 577
2. Aucott S.M., Dale S.H., Elsegood M.R.J., Holmes K.E., James S.L.M., and Kelly P.F. Acta Crystallogr. C60 (2004) m643
3. Tounonen H.K., Suontamo R., Valkonen J., Laitinen R.S., and Chivers T. J. Phys. Chem. A 109 (2005) 6309
4. Elliot S.R. J. Non-Cryst. Solids 81 (1986) 71
5. Tanaka K. Rev. Solid State Sci. 4 (1990) 641
6. Cardinal T., Richardson K.A., Shim H., Schulte A., Beatty R., Le Foulgoc K., Meneghini C., Viens J.F., and Villeneuve A. J. Non-Cryst. Solids 353 (1999) 256-257
7. Ghosh S., and Ghosh A. J. Chem. Phys. 126 (2007) 184509
8. Adkins R.R., and Turner A.G. J. Am. Chem. Soc. 100 (1978) 1383
9. Gerratt J., McNicholas S.J., Karadakov P.B., Sironi M., Raimondi M., and Cooper D.L. J. Am. Chem. Soc. 118 (1996) 6472
10. Jung Y., Heine T., Schleyer P.v.R., and Head-Gordon M. J. Am. Chem. Soc. 126 (2004) 3132
11. Tong G.S.-M., and Cheung A.S.-C. J. Phys. Chem. A 106 (2002) 11637
12. Feller D. J. Chem. Phys. 111 (1999) 4374
13. Feller D., and Sordo J.A. J. Chem. Phys. 113 (2000) 485
14. Becke A.D. J. Chem. Phys. 98 (1993) 5648
15. Stephens P.J., Devlin J.F., Chabalowski C.F., and Frisch M.J. J. Phys. Chem. 98 (1994) 11623
16. Moussaoui Y., Ouamerali O., and De Maré G.R. Int. Rev. Phys. Chem. 22 (2003) 641
17. G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision D.01, Gaussian, Inc., Pittsburgh, PA, 2003.
18. Tao J.M., Perdew J.P., Staroverov V.N., and Scuseria G.E. Phys. Rev. Lett. 91 (2003) 146401
19. Adamo C., and Barone V. J. Chem. Phys. 110 (1999) 6158
20. Becke A.D. J. Chem. Phys. 104 (1996) 1040
21. Boese A.D., and Martin J.M.L. J. Chem. Phys. 121 (2004) 3405
22. Peterson K.A., Figgen D., Goll E., Stoll H., and Dolg M. J. Chem. Phys. 119 (2003) 11113
23. Fukuda R., and Nakatsuji H. J. Chem. Phys. 123 (2005) 084312
24. Æ. Frisch, M.J. Frisch, Gaussian 98 User's Reference, Gaussian, Inc*., Pittsburgh, PA, 1999.
25. NIST, Computational Chemistry Comparison and Benchmark Data Base Available from: , 1999.
26. Yee K.K., and Jones W.E. J. Mol. Spectrosc. 37 (1971) 304
27. Vempati S.N., Ma J.L., and Jones W.E. J. Mol. Spectrosc. 110 (1985) 301
28. Vasudev R., and Jones W.E. J. Mol. Spectrosc. 54 (1975) 144
29. Bruna P.J., and Grein F. J. Phys. B 20 (1987) 5967
30. Kalcher J. Phys. Chem. Chem. Phys. 4 (2002) 3311
31. Staroverov V.N., Scuseria G.E., Tao J., and Perdew J.P. J. Chem. Phys. 119 (2003) 12129
32. Leininger M.L., Allen W.D., Schaefer III H.F., and Sherrill C.D. J. Chem. Phys. 112 (2000) 9213
33. Joantéguy S., Pfister-Guillouzo G., and Chermette H. J. Phys. Chem. A 103 (1999) 3505