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2011 | 9 | 4 | 549-556
Tytuł artykułu

Vibrational calculations in formaldehyde: the CH stretch system

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
An alternative procedure for the calculation of highly excited vibrational levels in S0 formaldehyde was developed to apply to larger molecules. It is based on a new set of symmetrized vibrational valence coordinates. The fully symmetrized vibrational kinetic energy operator is derived in these coordinates using the Handy expression [Molec. Phys. 61, 207 (1987)]. The potential energy surface is expressed as a fully symmetrized quartic expansion in the coordinates. We have performed ab initio electronic computations using GAMESS to obtain all force constants of the S0 formaldehyde quartic force field. Our large scale vibrational calculations are based on a fully symmetrized vibrational basis set, in product form. The vibrational levels are calculated one by one using an artificial intelligence search/selection procedure and subsequent Lanczos iteration, providing access to extremely high vibrational energies. In this work special attention has been given to the CH stretch system by calculating the energies up to the fifth CH stretch overtone at ∼16000 cm−1, but the method has also been tested on two highly excited combination levels including other lower frequency modes. [...]
Wydawca

Czasopismo
Rocznik
Tom
9
Numer
4
Strony
549-556
Opis fizyczny
Daty
wydano
2011-08-01
online
2011-06-04
Twórcy
  • Department of Optics&Spectroscopy, Institute of Solid State Physics, Bulgarian Academy of Sciences, Sofia, 1784, Bulgaria, rashev@issp.bas.bg
autor
  • Department of Chemistry, Brock University, St. Catharines, ON, L2S3A1, Canada
Bibliografia
  • [1] D.C. Moule, A.D. Walsh, Chem. Rev. 75, 67 (1975) http://dx.doi.org/10.1021/cr60293a003[Crossref]
  • [2] D.J. Clouthier, D.A. Ramsay, Annu. Rev. Phys. Chem. 34, 31 (1983) http://dx.doi.org/10.1146/annurev.pc.34.100183.000335[Crossref]
  • [3] J.L. Hardwick, S.M. Till, J. Chem. Phys. 70, 2340 (1979) http://dx.doi.org/10.1063/1.437740[Crossref]
  • [4] L.R. Brown, R.H. Hunt, A.S. Pine, J. Molec. Spectrosc. 75, 406 (1979) http://dx.doi.org/10.1016/0022-2852(79)90085-7[Crossref]
  • [5] D.E. Reisner, R.W. Field, J.L. Kinsey, H.L. Dai, J. Chem. Phys. 80, 5968 (1984) http://dx.doi.org/10.1063/1.446677[Crossref]
  • [6] R.J. Bouwens, J.A. Hammerschmidt, M.M. Grzeskowiak, T.A. Stegink, P.M. Yorba, W.F. Polik, J. Chem. Phys. 104, 460 (1996) http://dx.doi.org/10.1063/1.470844[Crossref]
  • [7] H. Romanowski, J.M. Bowman, L.B. Harding, J. Chem. Phys. 82, 4156 (1985) http://dx.doi.org/10.1063/1.448858[Crossref]
  • [8] M. Aoyagi, S.K. Gray, M.J. Davis, J. Opt. Soc. Am. B7, 1859 (1990) [Crossref]
  • [9] M. Aoyagi, S.K. Gray, J. Chem. Phys, 94, 195 (1991) http://dx.doi.org/10.1063/1.460698[Crossref]
  • [10] M.J. Bramley, T. Carrington, J. Chem. Phys, 99, 8519 (1993) http://dx.doi.org/10.1063/1.465576[Crossref]
  • [11] S. Carter, N. Pinnavaia, N.C. Handy, Chem. Phys. Lett. 240, 400 (1995) http://dx.doi.org/10.1016/0009-2614(95)00619-F[Crossref]
  • [12] S. Carter, N.C. Handy, J. Molec. Spectrosc. 179, 65 (1996) http://dx.doi.org/10.1006/jmsp.1996.0184[Crossref]
  • [13] N.M. Poulin, M.J. Bramley, T. Carrington Jr., H.G. Kjaergaard, R. Henry, J. Chem. Phys. 104, 7807 (1996) http://dx.doi.org/10.1063/1.471529[Crossref]
  • [14] D.C. Burleigh, A.B. McCoy, E.L. Sibert III, J. Chem. Phys. 104, 480 (1996) http://dx.doi.org/10.1063/1.471531[Crossref]
  • [15] D. Luckhaus, J. Chem. Phys. 113, 1329 (2000) http://dx.doi.org/10.1063/1.481924[Crossref]
  • [16] F. Ribeiro, C. Iung, C. Leforestier, Chem. Phys. Letters 362, 199 (2002) http://dx.doi.org/10.1016/S0009-2614(02)00905-3[Crossref]
  • [17] R. Bernal, R. Lemus, J. Molec. Spectrosc. 235, 218 (2006) http://dx.doi.org/10.1016/j.jms.2005.11.008[Crossref]
  • [18] H.-S. Lee, J.C. Light, J. Chem. Phys. 120, 4626 (2004) http://dx.doi.org/10.1063/1.1646370[Crossref]
  • [19] M. Mladenovic, Spectrochim. Acta A58, 809 (2002)
  • [20] D. Luckhaus, M.J. Coffey, M.D. Fritz, F.F. Crim, J. Chem. Phys. 104, 3472 (1996) http://dx.doi.org/10.1063/1.471537[Crossref]
  • [21] L.B. Harding, W.C. Ermler, J. Comp. Chem. 6, 13 (1985) http://dx.doi.org/10.1002/jcc.540060105[Crossref]
  • [22] D.A. Clabo, Jr, W.D. Allen, R.B. Remington, Y. Yamaguchi, H.F. Schaeffer, III, Chem. Phys. 123, 187 (1988) http://dx.doi.org/10.1016/0301-0104(88)87271-9[Crossref]
  • [23] J.M.L. Martin, T.J. Lee, P.R. Taylor, J. Molec. Spectrosc. 160, 105 (1993) http://dx.doi.org/10.1006/jmsp.1993.1161[Crossref]
  • [24] K. Yagi, C. Oyanagi, T. Taketsugu, K. Hirao, J. Chem. Phys. 118, 1653 (2003) http://dx.doi.org/10.1063/1.1531105[Crossref]
  • [25] N.C. Handy, Molec. Phys. 61, 207 (1987) http://dx.doi.org/10.1080/00268978700101081[Crossref]
  • [26] G. Simons, R.G. Parr, J.M. Finlan, J. Chem. Phys. 59, 3229 (1973) http://dx.doi.org/10.1063/1.1680464[Crossref]
  • [27] W.H. Press, B.P. Flannery, S.A. Teukolsky, W.T. Vetterling, Numerical Recipes in C (Cambridge University Press, Cambridge, 1988)
  • [28] A. Nauts, R.E. Wyatt, Phys. Rev. Lett. 51, 2238 (1983) http://dx.doi.org/10.1103/PhysRevLett.51.2238[Crossref]
  • [29] A. Nauts, R.E. Wyatt, Phys. Rev. A 30, 872 (1984) http://dx.doi.org/10.1103/PhysRevA.30.872[Crossref]
  • [30] C. Iung, C. Leforestier, R.E. Wyatt, J. Chem. Phys. 98, 6722 (1993) http://dx.doi.org/10.1063/1.464764[Crossref]
  • [31] M. Gruebele, R. Bigwood, Int. Rev. Phys. Chem. 17, 91 (1998) http://dx.doi.org/10.1080/014423598230117[Crossref]
  • [32] J.M. Bowman, T. Carrington, H.-D. Meyer, Molec. Phys. 106, 2145 (2008) http://dx.doi.org/10.1080/00268970802258609[Crossref]
  • [33] Z. Bacic, J.C. Light, Annu. Rev. Phys. Chem. 40, 469 (1989) http://dx.doi.org/10.1146/annurev.pc.40.100189.002345[Crossref]
  • [34] J.C. Light, T. Carrington, Adv. Chem. Phys. 114, 265 (2000)
  • [35] S.M. Lederman, R.A. Marcus, J. Chem. Phys. 88, 6312 (1988) http://dx.doi.org/10.1063/1.454469[Crossref]
  • [36] Y. Zhang, R.A. Marcus, J. Chem. Phys. 96, 6065 (1992) http://dx.doi.org/10.1063/1.462648[Crossref]
  • [37] P.H. Winston, Artificial intelligence, 3rd edition (Addison-Wesley, Reading, Massachusets, 1992) [WoS]
  • [38] J.V. Tietz, S.I. Chu, Chem. Phys. Letters 101, 446 (1983) http://dx.doi.org/10.1016/0009-2614(83)87511-3[Crossref]
  • [39] J. Chang, N. Moiseyev, R.E. Wyatt, J. Chem. Phys. 84, 4997 (1986) http://dx.doi.org/10.1063/1.450648[Crossref]
  • [40] J. Chang, R.E. Wyatt, J. Chem. Phys. 85, 1826 (1986) http://dx.doi.org/10.1063/1.451184[Crossref]
  • [41] R.E. Wyatt, C. Iung, C. Leforestier, J. Chem. Phys. 97, 3458 (1992) http://dx.doi.org/10.1063/1.462981[Crossref]
  • [42] R.E. Wyatt, Adv. Chem. Phys. 73, 231 (1989) http://dx.doi.org/10.1002/9780470141229.ch5[Crossref]
  • [43] J.K. Cullum, R.A. Willowghby, Lanczos Algorithms for Large Symmetric Eigenvalue Computations (Birkhauser, Boston, 1985) Vols. I, II
  • [44] M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.J. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis, J.A. Montgomery, J.Comput.Chem. 14, 1347 (1993) http://dx.doi.org/10.1002/jcc.540141112[Crossref]
  • [45] P. Piecuch, M. Wloch, J. Chem. Phys. 123, 224105/1 (2005) http://dx.doi.org/10.1063/1.2137318[Crossref]
  • [46] M. Wloch, J.R. Gour, P. Piecuch, J. Phys. Chem. A 111, 11359 (2007) http://dx.doi.org/10.1021/jp072535l[Crossref]
  • [47] M.S. Child, L. Halonen, Adv. Chem. Phys. 57, 1 (1984) http://dx.doi.org/10.1002/9780470142813.ch1[Crossref]
Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-011-0042-6
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