Abstract
A low resolution (0.5 cm−1) Fourier transform infrared (FTIR) spectrum of 13C2D4 in the 2000–4800 cm−1 region was recorded to re-analyze the two fundamental bands (ν9 and ν11) and to identify the combination bands in this region. The combination bands ν2+ν12, ν6+ν11, ν6+ν9, ν1+ν12, ν5+ν12, ν2+ν11, ν2+ν9, ν5+ν11 and ν5+ν9 were identified and their band centers (with an uncertainty of ± 0.1 cm−1) and band types were determined. In addition, the high-resolution FTIR spectrum of the fundamental ν11 band (2120–2250 cm−1) was recorded at an unapodized resolution of 0.0019 cm−1 and its infrared (IR) lines were analyzed. Rovibrational constants up to five quartic terms and band center of 2193.75943(22) cm−1 were derived with improved precision for the ν11=1 state, with an rms deviation of 0.0019 cm−1. Three rotational constants and the band center of the ν2=ν7=1 state together with the b-Coriolis resonance parameter were derived with improved precision from the study of the Coriolis interactions between the two states (ν11=1 and ν2=ν7=1). Also in this work, the FTIR spectrum of the ν9 band of 13C2D4 was measured between 2230 and 2450 cm−1 at an unapodized resolution of 0.0019 cm−1. For the first time, 2069 perturbed and unperturbed IR transitions of the ν9 band, centered at 2324.358484(46) cm−1, were fitted to obtain the a-Coriolis resonance parameter from its interaction with the ν4=ν10=ν12=1 state. The IR lines of the ν4+ν10+ν12 band were too weak for detection. Two rotational constants (A and B), the band center of the ν4+ν10+ν12 band and the a-type Coriolis resonance parameter were derived for the first time in this work. All the rotational constants A, B and C for the ν11, ν9 and ν2+ν7 bands are in close agreement with theoretically calculated values using the cc-pVQZ basis set at MP2 and B3LYP levels of theory. Ground state rovibrational constants of 13C2D4 up to three sextic terms were also derived from a fit of 3153 ground state combination differences (GSCDs) with an rms deviation of 0.00037 cm−1 from the IR transitions of the present analyses.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
