Abstract

We develop a new general code to automatically derive exact analytical kinetic energy operators in terms of polyspherical coordinates. Computer procedures based on symbolic calculations are implemented. Sets of orthogonal or non-orthogonal vectors are used to parametrize the molecular systems in space. For each set of vectors, and whatever the size of the system, the exact analytical kinetic energy operator (including the overall rotation and the Coriolis coupling) can be derived by the program. The correctness of the implementation is tested for different sets of vectors and for several systems of various sizes.

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.