Abstract
A study of the umbrella motion of the methyl cation, radical, and anion molecules is presented. This is the floppiest mode of vibration of all three species and its characterization is of fundamental importance for understanding their reactivity. Minimum Energy Paths of the umbrella motions according to the hyperspherical treatment were obtained, by single point calculations, at the CCSD(T)/aug-cc-pVQT level of theory in the Born-Oppenheimer approximation. These energy profiles permit us to calculate the vibrational levels through the Hyperquantization algorithm, which is shown appropriated for the description of the umbrella motion of these three molecules. The adiabatic electron affinity and ionization potentials were estimated to good accuracy. Partition functions are also calculated in order to obtain information on the reaction rates involving these groups.
Graphical abstract
Similar content being viewed by others
References
M. Ragni, A. Lombardi, P.R.P. Barreto, A.C.P. Bitencourt, J. Phys. Chem. A 113, 15355 (2009)
H. Matsubara, S.M. Horvat, C.H. Schiesser, Org. Biomol. Chem. 1, 1199 (2003)
S.E. Mitchell, P.M. Conklin, J.W. Farley, J. Chem. Phys. 118, 11017 (2003)
J.G. Underwood, I. Powis, Phys. Chem. Chem. Phys. 1, 747 (2000)
M. Zahedi, J.A. Harrison, J.W. Nibler, J. Chem. Phys. 100, 4043 (1994)
R.O. Loo, H.P. Haerri, G.E. Hall, P.L. Houston, J. Chem. Phys. 90, 4222 (1989)
X. Huang, D.W. Schwenke, T.J. Lee, J. Chem. Phys. 129, 214304 (2008)
S. Rashev, D.C. Moule, J. Mol. Spectrom. 235, 93 (2006)
R. Marquardt, K. Sagui, W. Klopper, M. Quack, J. Phys. Chem. B 109, 8439 (2005)
S.N. Yurchenko, J. Zheng, H. Lin, P. Jensen, W. Thiel, J. Chem. Phys. 123, 134308 (2005)
T. Rajamaki, M. Kallay, J. Noga, P. Valirone, L. Halonen, Mol. Phys. 102, 2297 (2004)
C. Léonard, N.C. Handy, S. Carter, J.M. Bowman, Spectrochim. Acta Part A 58, 825 (2002)
W. Klopper, C.C.M. Samson, G. Tarczay, A.G. Császár, J. Comput. Chem. 22, 1306 (2001)
D. Luckhaus, J. Chem. Phys. 113, 1329 (2000)
N.C. Handy, S. Carter, S.M. Colwell, Mol. Phys. 96, 477 (1999)
F. Gatti, C. Iung, C. Leforestier, X. Chapuisat, J. Chem. Phys. 111, 7236 (1999)
W.S. Benedict, E.K. Plyler, E.D. Tidwell, J. Chem. Phys. 29, 829 (1958)
M. Halonen, L. Halonen, J. Phys. Chem. A 110, 7554 (2006)
T. Rajamäki, A. Miania, L. Halonen, J. Chem. Phys. 118, 6358 (2003)
M.N. Guimarães, M. Ragni, A.C.P. Bitencourt, F.V. Prudente, Eur. Phys. J. D 67, 253 (2013)
J. Pesonen, A. Miani, L. Halonen, J. Chem. Phys. 115, 1243 (2001)
D.C. Ghosh, J. Jana, R. Biswas, Int. J. Quant. Chem. 80, 1 (2000)
N. Aquino, G. Campoy, H. Yee-Madeira, Chem. Phys. Lett. 296, 111 (1998)
V. Špirko, W.P. Kramer, J. Mol. Spectrosc. 133, 331 (1989)
V. Špirko, J. Mol. Spectrosc. 101, 30 (1983)
P. Helminger, F.D. Lucia, W. Gordy, Phys. Rev. A 9, 12 (1973)
A. Miani, A. Beddoni, J. Pesonen, L. Halonen, Chem. Phys. Lett. 363, 52 (2002)
M. Ragni, A.C.P. Bitencourt, A.E.C. Silva, F.V. Prudente, in Computational Science and Its Applications – ICCSA 2014, edited by B. Murgante, S. Misra, A.M.A.C. Rocha, C. Torre, J.G. Rocha, M.I. Falco, D. Taniar, B.O. Apduhan, O. Gervasi (Springer International Publishing, 2014), Vol. 8579 of Lect. Notes Comput. Sci., pp. 538–553
V. Hänninen, L. Halonen, J. Chem. Phys. 126, 064309 (2007)
D.A. Dixon, D. Feller, K.A. Peterson, J. Phys. Chem. A 101, 9405 (1997)
D.S. Marynick, D.A. Dixon, Proc. Natl. Acad. Sci. USA 74, 410 (1977)
C.E. Dykstra, M. Hereld, R. Lucchese, H.F. Schaefer, W. Meyer, J. Chem. Phys. 67, 4071 (1977)
Z.Q. Zhao, C.S. Parmenter, D.B. Moss, A.J. Bradley, A.E.W. Knight, K.G. Owens, J. Chem. Phys. 96, 6362 (1992)
D.M. Medvedev, L.B. Harding, S.K. Gray, Mol. Phys. 104, 73 (2006)
R. Wodraszka, U. Manthe, J. Phys. Chem. A 117, 7246 (2013)
E. Popov, T. Kiljunen, H. Kunttu, J. Eloranta, J. Chem. Phys. 126, 134504 (2007)
J. van Bladel, A. van der Avoird, P. Wormer, Chem. Phys. 165, 47 (1992)
Q. Ma, P. Dagdigian, M. Alexander, J. Chem. Phys. 138, 104317 (2013)
J. Lecointre, D. Belic, J. Jureta, R. Janev, P. Defrance, Eur. Phys. J. D 55, 569 (2009)
F. Driessler, R. Ahlrichs, V. Staemmler, W. Kutzelnigg, Theor. Chim. Acta 30, 315 (1973)
C. Yamada, E. Hirota, K. Kawaguchi, J. Chem. Phys 75, 5256 (1981)
I. Tanarro, M.M. Sanz, D. Bermejo, C. Domingo, J. Santos, J. Chem. Phys. 100, 238 (1994)
S. Davis, D.T. Anderson, G. Duxbury, D.J. Nesbitt, J. Chem. Phys. 107, 5661 (1997)
B.K. Cunha de Miranda et al., J. Phys. Chem. A 114, 4818 (2010)
M.A. Roberts, C. Savage, F. Dong, E.N. Sharp-Williams, A.B. McCoy, D.J. Nesbitt, J. Chem. Phys. 136, 234208 (2012)
B. Gans et al., J. Phys. Chem. A 114, 3237 (2010)
U. Ekström, V. Carravetta, M. Alagia, M. Lavollée, R. Richter, C. Bolcato, S. Stranges, J. Chem. Phys. 128, 044302 (2008)
M. Alagia, M. Lavollée, R. Richter, U. Ekström, V. Carravetta, D. Stranges, B. Brunetti, S. Stranges, Phys. Rev. A 76, 022509 (2007)
V. Aquilanti, S. Cavalli, J. Chem. Soc. Faraday Trans. 93, 801 (1997)
V. Aquilanti, S. Cavalli, D. De Fazio, J. Chem. Phys. 109, 3792 (1998)
M. Ragni, A.C.P. Bitencourt, F.V. Prudente, P.R.P. Barreto, T. Posati, Eur. Phys. J. D 70, 61 (2016)
F.T. Smith, Phys. Rev. Lett. 45, 1157 (1980)
M. Ragni, A.C.P. Bitencourt, V. Aquilanti, Int. J. Quant. Chem. 107, 2870 (2007)
V. Aquilanti, A. Beddoni, S. Cavalli, A. Lombardi, R. Littlejohn, Mol. Phys. 98, 1763 (2000)
G.S. Maciel, A.C.P. Bitencourt, M. Ragni, V. Aquilanti, Chem. Phys. Lett. 432, 383 (2006)
M. Ragni, F.V. Prudente, A.C.P. Bitencourt, P.R.P. Barreto, Int. J. Quantum. Chem. 111, 1719 (2011)
A.C.P. Bitencourt, F.V. Prudente, M. Ragni, in Computational Science and Its Applications – ICCSA 2013, edited by B. Murgante, S. Misra, M. Carlini, C.M. Torre, H.Q. Nguyen, D. Taniar, B.O. Apduhan, O. Gervasi (Springer Berlin Heidelberg, 2013), Vol. 7972 of Lect. Notes Comput. Sci., pp. 1–16
V. Aquilanti, S. Cavalli, J. Chem. Phys. 85, 1355 (1986)
M.J. Frisch et al., Gaussian 03, Revision C.02 (Gaussian, Inc., Wallingford CT, 2004)
V. Aquilanti, S. Cavalli, D. De Fazio, A. Volpi, Adv. Quantum. Chem. 39, 103 (2001)
R.W. Anderson, V. Aquilanti, S. Cavalli, G. Grossi, J. Phys. Chem. 97, 2443 (1993)
A.R. Collar, Quart. J. Mech. Appl. Math. 15, 265 (1962)
J. Dyke, N. Jonathan, E. Lee, A. Morris, J. Chem. Soc. Faraday Trans. 72, 1385 (1973)
T. Koenig, T. Balle, W. Snell, J. Am. Chem. Soc. 97, 662 (1975)
X. Liu, R.L. Gross, A.G. Suits, Science 294, 2527 (2001)
G.B. Ellis, P.C. Engelking, W.C. Lineberger, J. Am. Chem. Soc. 100, 2556 (1978)
G. Herzberg, J. Shoosmith, Can. J. Phys. 34, 523 (1956)
G. Herzberg, Proc. R. Soc. London A 262, 291 (1961)
D. Schwenke, Spectrochim. Acta A 55, 731 (1999)
F.V. Prudente, A. Riganelli, A.J.C. Varandas, J. Phys. Chem. A 105, 5272 (2001)
F.V. Prudente, A.J.C. Varandas, J. Phys. Chem. A 106, 6193 (2002)
V. Aquilanti, M. Ragni, A.C.P. Bitencourt, G.S. Maciel, F.V. Prudente, J. Phys. Chem. A 113, 3804 (2009)
A.C.P. Bitencourt, M. Ragni, G.S. Maciel, V. Aquilanti, F.V. Prudente, J. Chem. Phys. 129, 154316 (2008)
M. Messina, G.K. Schenter, B.C. Garret, J. Chem. Phys. 98, 4120 (1993)
A. Riganelli, F.V. Prudente, A.J.C. Varandas, Phys. Chem. Chem. Phys. 2, 4121 (2000)
A.P.A. Urbano, F.V. Prudente, A. Riganelli, A.J.C. Varandas, Phys. Chem. Chem. Phys 3, 5000 (2001)
A. Riganelli, F.V. Prudente, A.J.C. Varandas, J. Phys. Chem. A 105, 9518 (2001)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Ragni, M., Bitencourt, A., Prudente, F. et al. Umbrella motion of the methyl cation, radical, and anion molecules. Eur. Phys. J. D 70, 60 (2016). https://doi.org/10.1140/epjd/e2016-60530-2
Received:
Published:
DOI: https://doi.org/10.1140/epjd/e2016-60530-2