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2013 | 11 | 1 | 1-7
Article title

Variational calculations on the vibrational level structure of S0 HDCO

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EN
Abstracts
EN
We perform converged high precision variational calculations to determine the frequencies of the vibrational levels in S0 HDCO, extending up to 5000 cm−1 of vibrational excitation energy. For these calculations we use our specific vibrational method (recently employed for studies on H2CO and D2CO), consisting of a combination of a search/selection algorithm and a Lanczos iteration procedure and based on the Martin, Lee, Taylor potential energy surface for formaldehyde. The calculated level structure is compared to the recently measured frequencies by Ellsworth et al. in order to improve their assignments and further clarify the vibrational mixing pattern and vibrational resonances in HDCO that are very different from the other more symmetric formaldehyde species H2CO and D2CO studied recently.
Publisher
Journal
Year
Volume
11
Issue
1
Pages
1-7
Physical description
Dates
published
1 - 1 - 2013
online
24 - 10 - 2012
References
  • [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] 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]
  • [8] N.C. Handy, Molec. Phys. 61, 207 (1987) http://dx.doi.org/10.1080/00268978700101081[Crossref]
  • [9] H. Romanowski, J.M. Bowman, L.B. Harding, J. Chem. Phys. 82, 4156 (1985) http://dx.doi.org/10.1063/1.448858[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] 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]
  • [14] D. Luckhaus, J. Chem. Phys. 113, 1329 (2000) http://dx.doi.org/10.1063/1.481924[Crossref]
  • [15] F. Ribeiro, C. Iung, C. Leforestier, Chem. Phys. Letters 362, 199 (2002) http://dx.doi.org/10.1016/S0009-2614(02)00905-3[Crossref]
  • [16] M. Mladenovic, Spectrochim. Acta A58, 809 (2002)
  • [17] H.-S. Lee, J.C. Light, J. Chem. Phys. 120, 4626 (2004) http://dx.doi.org/10.1063/1.1646370[Crossref]
  • [18] A. Yachmenev, S.N. Yurchenko, P. Jensen, W. Thiel, J. Chem. Phys. 134, 244307 (2011) http://dx.doi.org/10.1063/1.3599927[Crossref]
  • [19] S. Rashev, D.C. Moule, Cent. Eur. J. Chem. 9, 549 (2011) http://dx.doi.org/10.2478/s11532-011-0042-6[Crossref]
  • [20] S. Rashev, D.C. Moule, Spectrochim. Acta A: Mol. Biomol.Spectr. 87, 286 (2012) http://dx.doi.org/10.1016/j.saa.2011.11.055[Crossref]
  • [21] S. Rashev, D.C. Moule, V. Rashev, Spectrochim.Acta A: Mol.Biomol.Spectr. 97, 111 (2012) http://dx.doi.org/10.1016/j.saa.2012.05.056[Crossref]
  • [22] 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]
  • [23] D.W. Davidson, B.P. Stoicheff, H.J. Bernstein, J. Chem. Phys. 22, 289 (1954) http://dx.doi.org/10.1063/1.1740054[Crossref]
  • [24] J.W.C. Johns, A.R.W. McKellar, J. Molec. Spectrosc. 64, 327 (1977) http://dx.doi.org/10.1016/0022-2852(77)90270-3[Crossref]
  • [25] M. Allegrini, J.W.C. Johns, A.R.W. McKellar, Can. J. Phys. 56, 859 (1978) http://dx.doi.org/10.1139/p78-114[Crossref]
  • [26] D. Dangoisse, E. Willemot, J. Bellet, J. Molec. Spectrosc. 75, 474 (1979) http://dx.doi.org/10.1016/0022-2852(79)90091-2[Crossref]
  • [27] L.T. Molina, K.Y. Tang, J.R. Sodeau, E.K.C. Lee, J. Phys. Chem. 82, 2575 (1978) http://dx.doi.org/10.1021/j100513a008[Crossref]
  • [28] V.A. Job, V. Sethuraman, K.K. Innes, J. Molec. Spectrosc. 30, 65 (1969) http://dx.doi.org/10.1016/0022-2852(69)90274-4[Crossref]
  • [29] D.J. Clouthier, A.M. Craig, D.A. Ramsay, Can. J. Phys. 61, 1073 (1983) http://dx.doi.org/10.1139/p83-138[Crossref]
  • [30] A. Perrin, J.-M. Flaud, M. Margules, J. Demaison, H. Maeder, S. Woermke, J. Molec. Spectrosc. 216, 214 (2002) http://dx.doi.org/10.1006/jmsp.2002.8542[Crossref]
  • [31] K.K. Ellsworth, B.D. Lajiness, J.P. Lajiness, W.P. Polik, J. Molec. Spectrosc. 252, 205 (2008) http://dx.doi.org/10.1016/j.jms.2008.09.003[Crossref]
  • [32] W.H. Press, B.P. Flannery, S.A. Teukolsky, W.T. Vetterling, Numerical Recipes in C (Cambridge University Press, Cambridge, 1988)
  • [33] S.M. Lederman, R.A. Marcus, J. Chem. Phys. 88, 6312 (1988) http://dx.doi.org/10.1063/1.454469[Crossref]
  • [34] Y. Zhang, R.A. Marcus, J. Chem. Phys. 96, 6065 (1992) http://dx.doi.org/10.1063/1.462648[Crossref]
  • [35] J.K. Cullum, R.A. Willowghby, Lanczos Algorithms for Large Symmetric Eigenvalue Computations (Birkhauser, Boston, 1985) Vols. I, II
  • [36] J.M. Bowman, T. Carrington, H.-D. Meyer, Molec. Phys. 106, 2145 (2008) http://dx.doi.org/10.1080/00268970802258609[Crossref]
Document Type
Publication order reference
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-012-0127-x
Identifiers
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