A Refined Quartic Potential Surface for S0 Formaldehyde
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.
KeywordsVibrational Level Hamiltonian Matrix Vibrational Energy Level Morse Oscillator Nonlinear Parameter Estimation
This research was supported by the National Research and Engineering Council of Canada.
- 29.Rashev S, Moule DC, J Molec Spectrosc, submitted Google Scholar
- 30.Press WH, Flannery BP, Teukolsky SA, Vetterling WT (1988) Numerical recipes in C. Cambridge University Press, Cambridge Google Scholar
- 32.Cullum JK, Willowghby RA (1985) Lanczos algorithms for large symmetric eigenvalue computations, vols I, II. Birkhauser, Boston Google Scholar