Vibrational calculations in formaldehyde: the CH stretch system

• Authors: Svetoslav Rashev , David Moule
• Languages of publication: EN

Abstracts

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. [...]

Keywords

EN

Formaldehyde; Vibrational calculations; Vibrational overtones; Lanczos tridiagonalization

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2011
• Volume: 9
• Issue: 4
• Pages: 549-556

Dates

published

1 - 8 - 2011

online

4 - 6 - 2011

Contributors

author

Svetoslav Rashev

• Department of Optics&Spectroscopy, Institute of Solid State Physics, Bulgarian Academy of Sciences, Sofia, 1784, Bulgaria

author

David Moule

• Department of Chemistry, Brock University, St. Catharines, ON, L2S3A1, Canada

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Identifiers

DOI

10.2478/s11532-011-0042-6