Abstract

A simplified valence force field has been developed for some molecules containing the CC group by using the overlay technique. In constructing the force field special attention was paid to the transferability of the force constants since they are intended to be used in large molecules. The force field contains 57 parameters out of which 22 are transferred from other overlay force fields and 35 are optimized using 200 experimental frequencies. The root-mean-square frequency error is 10.5 cm −1 which includes the CH strecthing vibrations.

Full Text
Paper version not known

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 call

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.