Abstract
Cubic and quartic internal coordinate force constants are often obtained by a least-squares fit of a set of ab initio energies to an expansion of the potential energy. The reliability of such a procedure can now be determined, since analytic Cartesian cubic force constants are available which, when used in a finite difference procedure, also yield ab initio Cartesian quartic force constants. It is shown that unless the points of the energy grid are situated close to the equilibrium point unreliable results are obtained. This is why ab initio SCF anharmonic constants are more accurate than previously believed.
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.
