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Invited Articles

On the calculation of the vibrational frequencies of polycyclic aromatic hydrocarbons

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Pages 2647-2654 | Received 25 May 2010, Accepted 20 Aug 2010, Published online: 30 Sep 2010

References

  • Tielens , AGGM . 2008 . Annu. Rev. Astron. Astrophys. , 45 : 289
  • Allamandola , LJ , Tielens , AGGM and Barker , JR . 1989 . Astrophys. J. S. , 71 : 733
  • Schutte , WA , Tielens , AGGM and Allamandola , LJ . 1993 . Astrophys. J. , 415 : 397
  • Bauschlicher , CW , Boersma , C , Ricca , A , Mattioda , AL , Cami , J , Peeters , E , Sánchez de Armas , F , Puerta Saborido , G , Hudgins , DM and Allamandola , LJ . 2010 . Astrophys. J. S. , 189 : 341
  • Bauschlicher , CW , Peeters , E and Allamandola , LJ . 2008 . Astro. Phys. J. , 678 : 316
  • Bauschlicher , CW , Peeters , E and Allamandola , LJ . 2009 . Astro. Phys. J. , 697 : 311
  • Bauschlicher , CW and Ricca , A . 2009 . Astrophys. J. , 698 : 275
  • Bauschlicher , CW and Langhoff , SR . 1997 . Spectrochem. Acta A , 53 : 1225
  • Becke , AD . 1993 . J. Chem. Phys. , 98 : 5648
  • Stephens , PJ , Devlin , FJ , Chabalowski , CF and Frisch , MJ . 1994 . J. Phys. Chem. , 98 : 11623
  • Frisch , MJ , Pople , JA and Binkley , JS . 1984 . J. Chem. Phys. , 80 : 3265 and references therein
  • Hudgins , DM , Bauschlicher , CW , Allamandola , LJ and Fetzer , JC . 2000 . J. Phys. Chem. A , 104 : 3655
  • Mattioda , AL , Hudgins , DM , Bauschlicher , CW , Rosi , M and Allamandola , LJ . 2003 . J. Phys. Chem. A , 107 : 1486
  • Boersma , C , Bauschlicher , CW , Allamandola , LJ , Ricca , A , Peeters , E and Tielens , AGGM . 2010 . Astron. Astrophys. , 511 : A32
  • Mattioda , AL , Ricca , A , Tucker , J , Bauschlicher , CW and Allamandola , LJ . 2009 . Astronom. J. , 137 : 4054
  • Bauschlicher , CW , Hudgins , DM and Allamandola , LJ . 1999 . Theor. Chem. Acc. , 103 : 154
  • Becke , AD . 1988 . Phys. Rev. A , 38 : 3098
  • Perdew , JP . 1986 . Phys. Rev. B , 33 : 8822
  • Hudgins , DM , Sanford , SA and Allamandola , LJ . 1994 . J. Phys. Chem. , 98 : 4243
  • Szczepanski , J and Vala , M . 1973 . Astrophys. J. , 414 : 179
  • Szczepanski , J , Roser , D , Personette , W , Eyring , M , Pellow , R and Vala , M . 1992 . J. Phys. Chem. , 96 : 7876
  • Slater , JC . 1974 . The Self-Consistent Field for Molecular and Solids, Quantum Theory of Molecular and Solids , Vol. 4 , New York : McGraw-Hill .
  • Perdew , JP , Chevary , JA , Vosko , SH , Jackson , KA , Pederson , MR , Singh , DJ and Fiolhais , C . 1992 . Phys. Rev. B , 46 : 6671
  • Perdew , JP , Burke , K and Ernzerhof , M . 1996 . Phys. Rev. Lett. , 77 : 3865 Errata: 78, 1396 (1997)
  • Hoe , W-M , Cohen , A and Handy , NC . 2001 . Chem. Phys. Lett. , 341 : 319
  • Vosko , SH , Wilk , L and Nusair , M . 1980 . Can. J. Phys. , 58 : 1200
  • Van Voorhis , T and Scuseria , GE . 1998 . J. Chem. Phys. , 109 : 400
  • Hamprecht , FA , Cohen , A , Tozer , DJ and Handy , NC . 1998 . J. Chem. Phys. , 109 : 6264
  • Becke , AD . 1996 . J. Chem. Phys. , 104 : 1040
  • Adamo , C and Barone , V . 1999 . J. Chem. Phys. , 110 : 6158
  • Wilson , PJ , Bradley , TJ and Tozer , DJ . 2001 . J. Chem. Phys. , 115 : 9233
  • Adamo , C and Barone , V . 1998 . J. Chem. Phys. , 108 : 664
  • Dunning , TH and Hay , PJ . 1976 . Modern Theoretical Chemistry , Edited by: Schaefer , HF III . Vol. 3 , 1 New York : Plenum .
  • Dunning , TH . 1989 . J. Chem. Phys. , 90 : 1007
  • M.J. Frisch, 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, V. Bakken, 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, and J.A. Pople, Gaussian 03, Revision D.02 (Gaussian, Inc., Pittsburgh PA, 2003).
  • Martin , JM , Lee , TJ and Taylor , PR . 1998 . J. Chem. Phys. , 108 : 676
  • Sherrill , CD , Lee , MS and Head-Gordon , M . 1999 . Chem. Phys. Lett. , 302 : 425
  • Crawford , TD , Stanton , JF , Allen , WD and Schaefer , HF . 1997 . J. Chem. Phys. , 107 : 10626

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