High-Resolution Infrared Spectra of BICYCLO[1.1.1]PENTANE: Analyses of the νb{14}(e') and νb{18}(a_2") Bands

Details High-Resolution Infrared Spectra of BICYCLO[1.1.1]PENTANE: Analyses of the νb{14}(e') and νb{18}(a_2") Bands High-Resolution Infrared Spectra of BICYCLO[1.1.1]PENTANE: Analyses of the νb{14}(e') and νb{18}(a_2") Bands

Jun 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..confemf16m&link_type=abstract

"International Symposium on Molecular Spectroscopy, 65th Meeting, Held 21-25 June, 2010 at Ohio State University. htt p://molspe

Computer Science

Infrared/Raman (Vibrational)

Scientific paper

Infrared spectra of the νb{14}(e') 540 wn and νb{18}(a_2") 835 wn bands of bicyclo[1.1.1]pentane have been recorded at a resolution sufficient (0.0015 wn) to resolve for the first time individual rovibrational lines. This report presents the ground state constants for this molecule determined from two of the ten infrared-active fundamental bands. The fitted transitions were judged to be free of perturbations of their upper state levels. A combined total of more than 6000 lines with J and K quantum numbers of the two bands ranging up to about 60 were fit with an obs-calc RMS deviation of 0.00021 wn. The following principal constants (in units of wn) of the rovibrational ground state were obtained: B_0 = 0.23994136(30), D_J = 5.9959(96)x10-8, and DJK = -1.5052(98)x10-8. The band centers were found to be νb{14} = 540.326397(19) wn and νb{18} = 832.92902(3) wn. The values in parentheses represent the uncertainties (2 standard deviations) in the last digits of the value of the constants. The results are compared with those obtained for [1.1.1]propellane and with those computed at the ab initio anharmonic level using the B3LYP density functional method with a cc-pVTZ basis set.

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