Journal
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
Volume 2, Issue 4, Pages 507-522Publisher
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0219633603000653
Keywords
quantum mechanics; dynamics; kinetic energy operator; general approach; exact and constrained operators
Categories
Ask authors/readers for more resources
In this paper the derivation of exact and constrained kinetic energy operators in curvilinear coordinates is presented in a very general context. The polyspherical approach allows us to provide simple and explicit expressions of these operators which are well adapted to the numerical approaches used to solve the Schrodinger equation. These expressions can be exploited to treat a lot of problems such as the calculation of infrared or photoabsorption spectra as well as the study of intramolecular vibrational relaxation of molecules or the study of reactive scattering systems. Special emphasis is placed on concrete applications.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available