UIR bands: computational experiments on the IR spectra of naphthalene derivatives as models for PAHs.

Details UIR bands: computational experiments on the IR spectra of naphthalene derivatives as models for PAHs. UIR bands: computational experiments on the IR spectra of naphthalene derivatives as models for PAHs.

Jan 1995

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1995a%26a...293..263p&link_type=abstract

Astronomy and Astrophysics 293, 263-277 (1995)

Astronomy and Astrophysics

Astrophysics

34

Molecular Data, Molecular Processes, Ism: Molecules, Infrared: Ism: Lines And Bands

Scientific paper

Theoretical IR spectra of naphthalene derivatives, considered as models for small isolated PAHs have been obtained using ab-initio quantum mechanical calculations. The effects of separate and combined ionization and multiple dehydrogenation have been studied. Significant changes appear, especially in intensity, with respect to neutral naphthalene. The best match to the interstellar emission is obtained for the singly ionized, singly and doubly dehydrogenated species. These theoretical results confirm that PAHs present the structural characteristics to fit the still debated UIR bands. In the regions where they are observed, the small carriers should be mostly ionized but only partly dehydrogenated with a few triple bonds at the periphery of the carbon skeleton.

Affiliated with

Also associated with

No associations

Rating

UIR bands: computational experiments on the IR spectra of naphthalene derivatives as models for PAHs. 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 UIR bands: computational experiments on the IR spectra of naphthalene derivatives as models for PAHs., we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and UIR bands: computational experiments on the IR spectra of naphthalene derivatives as models for PAHs. will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-1817336