Infrared and electronic absorption spectra of formaldehyde in gas phase and astrophysical H2O ice

Details Infrared and electronic absorption spectra of formaldehyde in gas phase and astrophysical H2O ice Infrared and electronic absorption spectra of formaldehyde in gas phase and astrophysical H2O ice

Apr 2011

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011ap%26ss.332..249n&link_type=abstract

Astrophysics and Space Science, Volume 332, Issue 2, pp.249-256

Astronomy and Astrophysics

Astrophysics

Scientific paper

This work reports theoretical infrared and electronic absorption spectra of formaldehyde and its ions in gas phase and H2O ice at different levels of theory. The vibrational frequencies from this work at B3LYP/6-311++G** level are in agreement with the experimental determinations. The gas phase dipole moment of neutral formaldehyde 2.4 D is in excellent agreement with the experimental value of 2.33 D. An influence of ice on vibrational frequencies of neutral formaldehyde molecule was obtained using Self Consistence Isodensity Polarizable Continuum Model (SCI-PCM) with dielectric constant 78.5. Significant shift in vibrational frequencies for neutral formaldehyde molecule when studied in H2O ice and upon ionization is observed. All the vibrational modes in cation and anion of formaldehyde in gas phase are red shifted than the corresponding modes in neutral formaldehyde. Two vibrational modes are blue shifted and all other modes are red shifted for neutral formaldehyde in H2O ice. Time dependent density functional theory (TDDFT) is used to study electronic absorption spectrum of neutral formaldehyde and its charged states. It is found that like neutral formaldehyde, its cation and anion also display strong σ→ σ ∗ electronic transitions in vacuum and far UV regions. This study should help in detecting formaldehyde molecule and its ions in gas phase and in H2O ice in different astronomical environment.

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