Abstract
An efficient finite difference procedure is described for calculating anharmonic normal-coordinate force constants from quantum-chemical analytic second derivatives. Displacements along normal coordinates are used to generate those cubic and quartic force constants which are needed in a second-order perturbation treatment of anharmonicity. The anharmonic force field of methyl bromide is predicted, and the calculated spectroscopic constants compared with experimental data.
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.
