The IR spectra of anthracene-h10 and -d10 have been recorded for the first time in the gas phase from 450 to 3200 cm-1 with a resolution of 0.2 cm-1, using a multipass cell heated to 100°C. For the assignment of vibrational bands we have evaluated the theoretical spectrum using density functional theory (DFT) and scaled self consistent field force fields. We found that both methods reproduce the sequence of the experimental frequencies to a good accuracy, allowing in most cases consistent and unambiguous assignments. The relative intensities of C14H10 and C14D10 have also been measured and compared to theory. © 1997 American Institute of Physics.
The gas-phase infrared spectra of anthracene-h10 and anthracene-d10 / Cane' E.; Miani A.; Palmieri P.; Tarroni R.; Trombetti A.. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 106:22(1997), pp. 9004-9012. [10.1063/1.474033]
The gas-phase infrared spectra of anthracene-h10 and anthracene-d10
Cane' E.Primo
;Palmieri P.;Tarroni R.Penultimo
;Trombetti A.
Ultimo
1997
Abstract
The IR spectra of anthracene-h10 and -d10 have been recorded for the first time in the gas phase from 450 to 3200 cm-1 with a resolution of 0.2 cm-1, using a multipass cell heated to 100°C. For the assignment of vibrational bands we have evaluated the theoretical spectrum using density functional theory (DFT) and scaled self consistent field force fields. We found that both methods reproduce the sequence of the experimental frequencies to a good accuracy, allowing in most cases consistent and unambiguous assignments. The relative intensities of C14H10 and C14D10 have also been measured and compared to theory. © 1997 American Institute of Physics.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
