Experimental and ab initio infrared intensities in dimethylether: Atomic polar tensors and atomic charges

Spectrochimica Acta - Part A Molecular Spectroscopy

Volumn 52, Issue 4, 1996, Pages 445-451

  McKean, D C ^a   Kindness, A ^b   Wilkie, N ^b   Murphy, W F ^c  

^a UNIVERSITY OF EDINBURGH   (United Kingdom)

^b UNIVERSITY OF ABERDEEN   (United Kingdom)

^c NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

Ab initio; Atomic charges; Dimethylether; Infrared intensities

Indexed keywords

EID: 0006937994     PISSN: 05848539     EISSN: None     Source Type: Journal    
DOI: 10.1016/0584-8539(95)01559-0     Document Type: Article

References (17)

1. C.E. Blom, A. Oskam and C. Altona, Mol. Phys., 34 (1977) 557.
2. S. Ilieva, B. Galabov and J.R. Durig, J. Mol. Structure, 200 (1989) 543.
3. J. Rogers, Ph.D. Thesis, University of Florida, 1981.
4. B. Galabov, J. Chem. Phys., 74 (1981) 1599.
5. B. Galabov, B. Nikolova and W.J. Orville-Thomas, J. Mol. Struct., 114 (1984) 475.
6. A. Kindness, D.C. McKean and D. Stewart, J. Mol. Struct., 224 (1990) 363.
7. W.F. Murphy, A.M. Coats, A. Kindness, D.C. McKean and N. Wilkie, J. Raman Spectrosc., 26 (1995) 763.
8. I.W. Levin, R.A.R. Pearce and R.C. Spiker, Jr, J. Chem. Phys., 68 (1978) 3471.
9. M.J. Frisch, M. Head-Gordon, G.W. Trucks, J.B. Foresman, H.B. Schlegel, Raghavachari, M. Robb, J.S. Binkley, C. Gonzalez, D.J. Defrees, D.J. Fox, R.A. Whiteside, R. Seeger, C.F. Melius, J. Baker, R.L. Martin, L.R. Kahn, J.J.B. Stewart, S. Topiol and J.A. Pople, Gaussian 90, Revision I, Gaussian Inc., Pittsburgh, PA, 1990.
10. J.F. Gaw, A. Willetts, W.H. Green and N.C. Handy, in J.M. Bowman, (Ed.), Advances in Molecular Vibrations and Collisional Dynamics, AI Press, Greenwich. CT, 1990. A. Willetts, N.C. Handy, W.H. Green and D. Jayatilaka, J. Phys. Chem., 94 (1990) 5608.
11. J.F. Gaw, A. Willetts, W.H. Green and N.C. Handy, in J.M. Bowman, (Ed.), Advances in Molecular Vibrations and Collisional Dynamics, AI Press, Greenwich. CT, 1990. A. Willetts, N.C. Handy, W.H. Green and D. Jayatilaka, J. Phys. Chem., 94 (1990) 5608.
12. H. Blukis, P.M. Kasai and R.J. Myers, J. Chem. Phys., 38 (1963) 2753.
13. D.C. McKean, J. Mol. Struct., 113 (1984) 251.
14. W.F. Murphy, F. Zerbetto, J.L. Duncan and D.C. McKean, J. Phys. Chem., 97 (1993) 581.
15. W.B. Person, in W.B. Person and G. Zerbi (Eds.), Vibrational Intensities in Infrared and Raman Spectroscopy, Elsevier, Amsterdam, 1982, Chap. 4.
16. H.P. Hamlow, S. Okuda and N. Nakagawa, Tetrahedron Lett., (1964) 2553.
17. M. Gussoni, P. Jona and G. Zerbi, J. Chem. Phys., 78 (1983) 6802.