Ab Initio Study of the Rotational-Torsional Spectrum of Methyl Formate

Details Ab Initio Study of the Rotational-Torsional Spectrum of Methyl Formate Ab Initio Study of the Rotational-Torsional Spectrum of Methyl Formate

Jul 2005

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2005apj...627..567s&link_type=abstract

The Astrophysical Journal, Volume 627, Issue 1, pp. 567-576.

Astronomy and Astrophysics

Astronomy

13

Astrochemistry, Molecular Data

Scientific paper

The molecular structure of methyl formate is determined from ab initio calculations. The molecule presents two conformers (cis and trans) with a 5.3 kcal mol-1 difference in energy. In the most stable cis conformer, the carbonyl group eclipses the methyl group. The internal rotation barriers are V3(cis)=368 cm-1 and V3(trans)=26 cm-1 for the methyl group and VCO=4826 cm-1 for the CO group. The dependence of the spectroscopic parameters on the torsional motions is detailed. The rotational-torsional energy levels have been calculated variationally up to J=6 using a flexible model depending on the two torsional modes. Far-infrared frequencies and intensities are determined at room temperature. The rotational parameters have been computed to be A=20,040.473 MHz, B=6974.140 MHz, C=5350.705 MHz, DJ=-0.510 kHz, DJK=1.566 kHz, and DK=-0.619 kHz; and A=20,040.492 MHz, B=6974.399 MHz, C=5350.851 MHz, DJ=2.070 kHz, DJK=14.712 kHz, and DK=5.898 kHz at the symmetric and E components of the cis ground state, respectively. The corresponding values for trans-methyl formate are A=47,380.066 MHz, B=4738.781 MHz, and C=4430.339 MHz; and A=47,389.697 MHz, B=4737.751 MHz, and C=4429.607 MHz.

Affiliated with

Also associated with

No associations

Rating

Ab Initio Study of the Rotational-Torsional Spectrum of Methyl Formate does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Ab Initio Study of the Rotational-Torsional Spectrum of Methyl Formate, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Ab Initio Study of the Rotational-Torsional Spectrum of Methyl Formate will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-1433968