A density functional investigation of the structural and vibrational properties of the highly symmetric molecules M4O6, M4O10 (M = P, As, Sb, Bi)

Vibrational Spectroscopy

Volumn 48, Issue 1, 2008, Pages 135-141

  Chrissanthopoulos, Athanassios ^a,b   Pouchan, Claude ^b  

^a UNIVERSITY OF PATRAS   (Greece)

^b UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

Author keywords

DFT B3LYP; Group 15 metal oxide; LanL2DZ; Structure; Vibrational properties

Indexed keywords

A-DENSITY; DFT/B3LYP; GROUP 15 METAL OXIDE; LANL2DZ; STRUCTURE; SYMMETRIC MOLECULES; VIBRATIONAL PROPERTIES;

EID: 49049094200     PISSN: 09242031     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.vibspec.2008.02.012     Document Type: Article

References (42)

1. Muettereties E.L. Science 196 (1977) 4292
2. Hillier I.H., and Saunders V.R. J. Chem. Soc. A 15 (1970) 2475
3. Kuper G., Chauvistre R., Hormes J., Frick F., Jansen M., Luer B., and Hartmann E. Chem. Phys. 165 (1992) 405
4. Beagley B., Cruickshank D.W.J., Hewitt T.G., and Jost K.H. Trans. Faraday Soc. 65 (1969) 1219
5. Beagley B., Cruickshank D.W.J., Hewitt T.G., and Haaland A. Trans. Faraday Soc. 63 (1967) 836
6. Akishin P.A., and Spiridonov V.P. Zh. Strukt. Khim. 2 (1961) 542
7. Maxwell L.R., Hendricks S.B., and Deming L.S. J. Chem. Phys. 5 (1937) 626
8. Ballirano P., Maras A., and Kristallogr Z. NCS 217 (2002) 177 (arsenolite)
9. Svensson C. Acta Crystallogr. B 31 (1975) 2016 (senarmonite)
10. Wood C., Van Pelt B., and Dwight A. Phys. Status Solidi B54 (1972) 701 (senarmonite)
11. Beattie I.R., Livingston K.M., Ozin G.A., and Reynolds D.J. J. Chem. Soc. A (1970) 449
12. Chapman A.C. Spectrochim. Acta A 24 (1968) 1687
13. Mielke Z., and Andrews L. J. Phys. Chem. 93 (1989) 2971
14. Konings R.J.M., Cordfunke E.H.P., and Booij A.S. J. Mol. Spectrosc. 152 (1992) 29
15. Mowrey R.C., Williams B.A., and Douglass C.H. J. Phys. Chem. A 101 (1997) 5748
16. Valentim A.R.S., Engels B., Peyerimhoff S.D., Clade J., and Jansen M. J. Phys. Chem. A 102 (1998) 3690
17. Valentim A.R.S., Engels B., and Peyerimhoff S.D. J. Phys. Chem. A 103 (1999) 6214
18. Carbonnière P., and Pouchan C. Lect. Ser. Comput. Comput. Sci. 6 (2006) 410
19. Rytter E., Goates S.K., and Papatheodorou G.N. J. Chem. Phys. 69 8 (1978) 3717
20. Papatheodorou G.N., and Solin S.A. Phys. Rev. B 13 4 (1976) 1741
21. Konings R.J.M., Booij A.S., and Cordfunke E.H.P. Chem. Phys. Lett. 210 (1993) 380
22. Gilliam S.J., Merrow C.N., Kirkby S.J., Jensen J.O., Zeroka D., and Banerjee A. J. Solid State Chem. 173 (2003) 54
23. Gilliam S.J., Kirkby S.J., Merrow C.N., Zeroka D., Banerjee A., and Jensen J.O. J. Phys. Chem. B 107 (2003) 2892
24. Jensen J.O., Banerjee A., Zeroka D., Merrow C.N., Gilliam S.J., and Kirkby S.J. Spectrochim. Acta A 60 (2004) 1947
25. Jensen J.O., Banerjee A., Merrow C.N., Zeroka D., and Lochner J.M. J. Mol. Struct. (THEOCHEM) 531 (2000) 323
26. Jensen J.O., Gilliam S.J., Banerjee A., Zeroka D., Kirkby S.J., and Merrow C.N. J. Mol. Struct. (THEOCHEM) 664/665 (2003) 145
27. Gilliam S.J., Jensen J.O., Banerjee A., Zeroka D., Kirkby S.J., and Merrow C.N. Spectrochim. Acta A 60 (2004) 425
28. Becke A.D. J. Chem. Phys. 98 (1993) 5648
29. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Zakrzewski V.G., Montgomery Jr. J.A., Stratmann R.E., Burant J.C., Dapprich S., Millam J.M., Daniels A.D., Kudin K.N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G.A., Ayala P.Y., Cui Q., Morokuma K., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Cioslowski J., Ortiz J.V., Baboul A.G., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Gonzalez C., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Andres J.L., Gonzalez C., Head-Gordon M., Replogle E.S., and Pople J.A. Gaussian 98, Revision A. 7 (1998), Gaussian, Inc., Pittsburgh, PA
30. Stephens P.J., Devlin C.F., Chabalowski M.J., and Frisch M.J. J. Phys. Chem. 98 (1994) 11623
31. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
32. Carbonnière P., Ciofini I., Adamo C., and Pouchan C. Chem. Phys. Lett. 429 (2006) 52
33. Dunning Jr. T.H., and Hay P.J. In: Schaefer III H.F. (Ed). Modern Theoretical Chemistry 3 (1976), Plenum, New York 1-28
34. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 270
35. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 284
36. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 299
37. Godbout N., Salahub D.R., Andzelm J., and Wimmer E. Can. J. Chem. 70 (1992) 560
38. Check C.E., Faust T.O., Bailey J.M., Wright B.J., Gilbert T.M., and Sunderlin L.S. J. Phys. Chem. A 105 (2001) 8111
39. Schäfer A., Huber C., and Ahlrichs R. J. Chem. Phys. 100 (1994) 5829
40. Evangelisti S. J. Phys. Chem. A 102 (1998) 4925 (MP2/3s2p1d)
41. Nielsen A.B., and Holder A.J. GaussView User's Reference Version 2.0 (1998), Gaussian Inc., Pittsburgh, PA
42. Yamakita Y., Isogai Y., and Ohnoa K. J. Chem. Phys. 124 (2006) 104301