Abstract
The potential curves for the least-motion dissociation of trans dimeric nitrosomethane in its lowest singlet and triplet states have been investigated by carrying out a special kind of limited CI calculations. The open shell configuration required for an adequate description of the dissociation to two triplet state monomers is shown to have significant influence on the singlet state potential curve. The calculated dissociation energy is 28.0 kcal mol −1 as compared to 16.0 kcal mol −1 obtained experimentally. The single—triplet energy splitting is found to be 0.70 eV. Finally the need for a computationally more sophiticated treatment of the dissociation process is pointed out.
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.
