Ethane International Symposium on Molecular Spectroscopy 64th Meeting June 22-26, 2009 U.A.M.-I María Villa Villa Ricardo Hidalgo Olguín DAMIR-C.S.I.C.

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Presentation transcript:

Ethane International Symposium on Molecular Spectroscopy 64th Meeting June 22-26, 2009 U.A.M.-I María Villa Villa Ricardo Hidalgo Olguín DAMIR-C.S.I.C (Madrid) Ma. Luisa Senent Diez

Ethane Ĥ rot-int θ Ĥ vib

Ethane #MP2/aug-cc-pVTZ r C-H1.095 Å r C-C1.542 Å Å  H-C-H º º  H-C-C º º   60º 0º  E(cm -1 )

Ethane Ethane characteristic frequencies (cm -1 ) #MP2/aug-cc- pVTZ Experimental Rotatión C-C Symm C-H Antisymm C-H Frecuencias caracteristicas del etano

Ethane Ĥ = Ĥ rot-ext + Ĥ rot-int + Ĥ vib

Ethane Bidemensional S i, θ potential

Ethane Potential scan   = 10° (0-60)  C-C = A° (8±)  C-H = A° (8±)

Ethane Internal Rotation potential Cos 3θ Cos 6θ Cos 9θ

Ethane C-C stretching Potential cm -1 θ x x x x x x x x x x x x x x x x x x x x x 3 Cos 3θ Cos 6θ Cos 9θ x x x

Ethane

C-C Stretching spectra cm -1 30º00ºCoupled

Ethane C-H symmetric stretching Potential cm -1 θ x x x x x x x x x x x x x x x x x x x x x 3 Cos 3θ Cos 6θ Cos 9θ x x x

Ethane

C-H Symmetric spectra cm -1 60º30º00ºcoupled …………………. ………. ……… :.:

Ethane C-H anti-symmetric potential cm -1 θ x x x x x x x x x x x x x x x x x x x x x cos 3θ cos 6θ cos 9θ x x x x x x x x x x x

Ethane

60º30º0.0ºACOPLADO :.: C-H anti-symmetric spectra cm -1

Ethane

1)N. Moazzen-Ahmadi, H.P. Gush, M. Halpern, H. Jagannath, A. Leung, and Ozzier. J. Chem. Phys., 88 No. 2, (1988) )D. Bermejo, J. Santos, P. Cancio, J.M. Fernandez-Sanchez, and S. Montero. J. Chem. Phys., 97 No. 10, (1992) )J.M. Fernandez-Sanchez, and S. Montero. J. Chem. Phys., 118 No. 6, (2003) )G.E. Hansen, D.M. Dennison, J. Chem. Phys. 20 (1951) 313 *L.M. Sverdlov, M.A. Kovner and E. P. Krajnov, Kolebatelnyje spektry mnogoatomnych molekul (Nauka, Moscow, (1970). Armónic #MP2/aug- cc-pVTZ Our method cm -1 Experimental cm -1 Rotación (1),278* C-C (2),993* C-H Symmetric (3),2915* C-H Anti-symmetric (4),2950

Ethane Conclusions This method is a propper formalism to introduce the interaction of the normal modes of vibration from the internal rotational variable in the case of non-rigid molecules

Ethane Comments It will be interesting to study 1)The umbrella motion which can be more θ dependent. 2)It must be consider a three dimentional potential considering the symmetric C-H and C-H anti-symmetric stretchings.

Ethane Thank you for your attention