VPT2+K spectroscopic constants and matrix elements of the transformed vibrational Hamiltonian of a polyatomic molecule with resonances using Van Vleck perturbation theory

References

• S. Califano, Vibrational States (Wiley, Bristol, 1976).
   Google Scholar
• D. Papoušek and M.R. Aliev, Molecular Vibrational–Rotational Spectra (Elsevier, Prague, 1982).
   Google Scholar
• K.K. Lehmann, Mol. Phys. 66 (6), 1129 (1989); 75 (3)(E) 739 (1992).
   Web of Science ®Google Scholar
• J.M.L. Martin and P.R. Taylor, Spectrochim. Acta, Part A. 53, 1039 (1997).
   Web of Science ®Google Scholar
• V. Hänninen and L. Halonen, Mol. Phys. 101 (18), 2907 (2003).
   Web of Science ®Google Scholar
• D.A. Matthews, J. Vázquez, and J.F. Stanton, Mol. Phys. 105 (19–22), 2659 (2007).
   Web of Science ®Google Scholar
• S.V. Krasnoshchekov, E.V. Isayeva, and N.F. Stepanov, J. Chem. Phys. A 116, 3691 (2012).
   Web of Science ®Google Scholar
• J.K.G. Watson, Mol. Phys. 15 (5), 479 (1968).
   Web of Science ®Google Scholar
• H.H. Nielsen, Phys. Rev. 68 (7–8), 181 (1945).
   Web of Science ®Google Scholar
• H.H. Nielsen, in Handbuch der Physik, edited by S. Flügge (Springer-Verlag, Berlin, 1959).
   Google Scholar
• G. Amat, H.H. Nielsen, and G. Tarrago, Rotation-Vibration of Polyatomic Molecules (Dekker, New York, 1971).
   Google Scholar
• I.M. Mills, in Molecular Spectroscopy: Modern Research, vol. 1, edited by K.N. Rao (Academic Press, Orlando, 1972), pp. 115–140.
   Google Scholar
• M.R. Aliev and J.K.G. Watson, in Molecular Spectroscopy: Modern Research, vol. 3, edited by K.N. Rao (Academic Press, Orlando, 1985).
   Google Scholar
• A.R. Hoy, I.M. Mills, and G. Strey, Mol. Phys. 24, 1265 (1972).
   Web of Science ®Google Scholar
• E. Hill and J.H. Van Vleck, Phys. Rev. 32, 250 (1928).
   Google Scholar
• J.H. Van Vleck, Phys. Rev. 33, 467 (1929).
   Google Scholar
• L. Pauling and E.B. Wilson, Jr., Introduction to Quantum Mechanics (Dover, New York, 1985).
   Google Scholar
• H. Lefebvre and R.W. Field, Perturbations in the Spectra of Diatomic Molecules (Academic Press, London, 1986), pp. 139–143.
   Google Scholar
• R.N. Zare, Angular Momentum (Wiley, New York, 1988), pp. 279–281.
   Google Scholar
• R.W. Field, J.H. Baraban, S.H. Lipoff, and A.R. Beck, in Handbook of High-Resolution Spectroscopy, edited by M. Quack and F. Merkt (Wiley, New York, 2011).
   Google Scholar
• A.B. McCoy and E.L. Sibert III, J. Chem. Phys. 97 (5), 2938 (1992).
   Web of Science ®Google Scholar
• T.L. Chow, Mathematical Methods for Physicists (Cambridge University Press, Cambridge, 2000), pp. 452–453.
   Google Scholar
• E.B. Wilson, Jr., J.C. Decius, and P.C. Cross, Molecular Vibrations (Dover, New York, 1955/1980), p. 284.
   Google Scholar
• D. Huber, Int. J. Quantum Chem. 28, 245 (1985).
   Web of Science ®Google Scholar
• G. Herzberg, Molecular Spectra and Molecular Structure, vol. II (Van Nostrand Reinhold Company, New York, 1945).
   Google Scholar
• W.F. Polik and J.R. van Ommen, in Highly Excited States: Relaxation, Reactions, and Structure, edited by A.S. Mullin and G.C. Schatz (American Chemical Society, Washington D.C., 1997), pp. 51–68.
   Google Scholar
• S.V. Krasnoshchekov, N.C. Craig, and N.F. Stepanov, J. Chem. Phys. A 117 (14), 3041 (2013).
   Web of Science ®Google Scholar
• M.M. Law, Ph. D. thesis, University of Aberdeen, 1993 ( unpublished).
   Google Scholar
• E. Fermi, Z. Phys. 71, 250 (1931).
   Google Scholar
• B.T. Darling and D.M. Dennison, Phys. Rev. 57, 128 (1940).
   Google Scholar
• J.L. Davisson, N.R. Brinkmann, and W.F. Polik, Mol. Phys. 110 (19–20), 2587 (2012).
   Web of Science ®Google Scholar
• M.S. Schuurman, W.D. Allen, and H.F. Schaefer III, J. Comp. Chem. 26 (11), 1106 (2005).
   PubMed Web of Science ®Google Scholar
• V. Barone, J. Chem. Phys. 122, 14108 (2005).
   PubMed Web of Science ®Google Scholar
• M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, and others, Gaussian09, Revision A.2, (Gaussian, Inc., Wallingford, CT, 2009) .
   Google Scholar
• J. Bloino, M. Biczysko, and V. Barone, J. Chem. Theory Comput. 8, 1015 (2012).
   PubMed Web of Science ®Google Scholar
• C.Y. Lin, A.T.B. Gilbert, P.M.W. Gill, Theor. Chem. Accounts 120, 23 (2008).
   Web of Science ®Google Scholar
• J.F. Stanton, J. Gauss, M.E. Harding, P.G. Szalay, and others, CFOUR, <www.cfour.de>.
   Google Scholar
• S.A.B. Solina, J.P. O’Brien, R.W. Field, and W.F. Polik, J. Phys. Chem. 100, 7797 (1996).
   Web of Science ®Google Scholar
• C. Mukarakate, C. Tao, C.D. Jordan, W.F. Polik, and S.A. Reid, J. Phys. Chem. 112, 466 (2008).
   PubMed Web of Science ®Google Scholar
• Free Software Foundation, GCC Compiler Collection, (Free Software Foundation, Inc., Boston, MA, 2013). <http://gcc.gnu.org/>.
   Google Scholar
• J.F. Gaw, A. Willets, W.H. Green and N.C. Handy, in Advances in Molecular Vibrations and Collision Dynamics, edited by J.M. Bowman (JAI Press, Greenwich, 1990), p. 169, SPECTRO.
   Google Scholar
• R.J. Bouwens, J.A. Hammerschmidt, T.A. Stegink, M.M. Grzeskowiak, P.M. Yorba, and W.F. Polik, J. Chem. Phys. 104, 460 (1996).
   Web of Science ®Google Scholar
• K.K. Ellsworth, B.D. Lajiness, J.P. Lajiness, and W.F. Polik, J. Mol. Spec. 252, 205 (2008).
   Web of Science ®Google Scholar
• K.K. Ellsworth, J.D. Herdman, B.D. Lajiness, J.P. Lajiness, and W.F. Polik, preprint.
   Google Scholar
• G.D. Martin, T.P. Chassee, W.F. Polik ( in preparation).
   Google Scholar
• D.C. Burleigh and E.L. Sibert III, J. Chem. Phys. 98 (11), 8419 (1993).
   Web of Science ®Google Scholar