Abstract

Abstract It is shown that the concept of atomic charge in molecules is a useful tool in studying electrostatic potentials at the nuclei which in turn are closely related to a number of molecular properties. Calculations executed on a selected set of widely different compounds provide extensive evidence that the semiempirical SCC-MO (self-consistent charge) atomic charges are equally successful in this respect as the ab initio DZ ones.

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.