Abstract
Large-scale coupled cluster calculations involving connected triple substitutions were carried out for Ar⋯HCO+. The equilibrium structure of this complex is linear with Re(Ar⋯H)=2.126Å,r1e(CH)=1.109Å and r2e(CO)=1.107Å. The dissociation energy is predicted to be D0=1531cm−1, with an uncertainty of ca. 1%. Various spectroscopic properties (vibrational wavenumbers, vibration–rotation coupling constants, l-type doubling constants and transition dipole moments) are predicted for Ar⋯HCO+ and Ar⋯DCO+.
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.
