0181578 - UFCH-W 20020264 RIV US eng J - Článek v odborném periodiku
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
Grant CEP: GA AV ČR IAA1010902
Klíčová slova: Taylor series expansion approach * coordinates
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 1.395, rok: 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).
Trvalý link: http://hdl.handle.net/11104/0078126