Abstract
Based on experimental rotational constants available in the literature (Walker and Gerry, Chem. Phys. Lett. 278, 9 (1997); Walker et al., J. Mol. Spectrosc. 209, 178 (2001); Sun et al., Chem. Phys. Lett. 553, 11 (2012)) [14,17,19] for five isotopologues of AlCCH and three isotopologues of AlNC as well as quantum-chemical computations for the vibrational corrections to rotational constants, the semi-experimental structures of these two aluminum compounds are determined. These empirical equilibrium structures (AlCCH: re(AlC)=1.957Å, re(CC)=1.222Å, re(CH)=1.065Å; AlNC: re(AlN)=1.850Å, re(NC)=1.181Å) compare favorably with theoretical best-estimate structures obtained using highly accurate coupled-cluster calculations in combination with sophisticated extrapolation and additivity schemes, i.e., the deviations are smaller than 0.002Å, but significant deviations are noted in comparison with previously determined experimental structures. Good agreement is also reached between calculations and experimental values for the relevant spectroscopic parameters of AlCCH and AlNC, indicating the predictive power of state-of-the-art high-level quantum-chemical calculations.
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.
