Abstract
In a previous Letter, Kuczera’s theory of the canonical force field was generalized to the case of redundant curvilinear internal coordinates related by non-linear constraints. A central issue in this theory is the projection from the space of internal coordinates onto the pure vibrational manifold. In this Letter we present a new mathematical treatment of the projection that solves some problems of inconsistency that have arisen when applying the theory to molecules with a central atom. In addition to solving these problems, this treatment greatly simplifies the attainment of the projection and, consequently, the calculation of canonical force constants.
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.
