0181578 - UFCH-W 20020264 RIV US eng J - Journal Article
Čejchan, Antonín - Špirko, Vladimír
Transforming from Internal Coordinates to Cartesian Displacements in the Eckart Frame. A Taylor Series Expansion Approach.
Journal of Molecular Spectroscopy. Roč. 217, č. 1 (2003), s. 142-145. ISSN 0022-2852. E-ISSN 1096-083X
R&D Projects: GA AV ČR IAA1010902
Keywords : Taylor series expansion approach * coordinates
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.395, year: 2003

Transforming from internal coordinates to Cartesian displacements in the Eckart frame. A Taylor series expansion approach. In order to describe molecular properties which depend on the instantaneous nuclear geometry, such as the potential energy and electric and magnetic moments, it is advantageous to use geometrically defined internal coordinates, (bond lengths, interatomic distances, valence angles, dihedral angles).
Permanent Link: http://hdl.handle.net/11104/0078126