A Refined Quartic Potential Surface for S0 Formaldehyde

  • Svetoslav RashevEmail author
  • David C. Moule
Conference paper
Part of the Progress in Theoretical Chemistry and Physics book series (PTCP, volume 27)


We present an improved quartic potential energy surface for S0 formaldehyde. The field was refined starting from the original Martin, Lee, Taylor ab initio field (Martin et al. in J. Mol. Spectrosc. 160:105, 1993). In the calculations we have been using our recently developed variational vibrational calculation method. During the refinement procedure, all (80) harmonic, cubic and quartic force constants of the original field have been varied sequentially in groups of ten, until the best possible fit between the calculated and experimentally measured results has been obtained for a set of carefully selected 29 frequencies (of A 1 symmetry), extending up to ∼6000 cm−1 of excess vibrational energy.


Vibrational Level Hamiltonian Matrix Vibrational Energy Level Morse Oscillator Nonlinear Parameter Estimation 
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This research was supported by the National Research and Engineering Council of Canada.


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Copyright information

© Springer International Publishing Switzerland 2013

Authors and Affiliations

  1. 1.Institute of Solid State PhysicsBulgarian Academy of SciencesSofiaBulgaria
  2. 2.Department of ChemistryBrock UniversitySt. CatharinesCanada

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