Abstract
Variational rovibrational calculations performed on the molecules H2O and CH+2 are discussed with a view to pin-pointing the best solution strategy for each system. While all the methods discussed appeared to be reliable for the low-lying levels of water, CH+2 has proved a more testing system. A recently proposed method for calculating highly rotationally excited states is applied to the J= 10 levels of CH+2. Comparison of these calculations with those of Carter and Handy suggests that at this level of rotational excitation it will be necessary to consider full rovibronic coupling effects in the characterisation of any spectra of this floppy system.
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 callMore From: Journal of the Chemical Society, Faraday Transactions 2
Disclaimer: 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.
