Abstract
Analysis of basis set effects in large correlated wave function calculations is undertaken in relation to the energy separation of the cyclic (D3h) and open (C2v) forms of ozone. The present calculations attain some 60% of the valence correlation energy of ozone with the largest bases, superseding a number of recent investigations of the D3h−C2v separation. The conclusion is reached that these species are isomers corresponding to different local minima on the ground state surface, below the ozone dissociation limit. The energy separation of these species is narrowed down to 40–88 kJ/mol, with the likeliest value, 50±kJ/mol, emerging from the present calculations (’’doulbe zeta plus polarization’’ is in error ∼25 kJ/mol). The formation and implications of the secondary D3h ozone isomer are briefly discussed.
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.
