A Computer Assisted Procedure of Assignments of Vibration-Rotation Bands of Asymmetric and Symmetric Top Molecules
1.
SYSNO ASEP
0101017
Document Type
J - Journal Article
R&D Document Type
Journal Article
Subsidiary J
Ostatní články
Title
A Computer Assisted Procedure of Assignments of Vibration-Rotation Bands of Asymmetric and Symmetric Top Molecules
Title
Aplikační program pro přiřazování vibračně-rotačních pásů molekul typu symetrického a asymetrického setrvačníku
Author(s)
Urban, Štěpán (UFCH-W) Behrend, J. (DE) Pracna, Petr (UFCH-W)
Source Title
Journal of Molecular Structure. - : Elsevier
- ISSN 0022-2860
Roč. 690, - (2004), s. 105-114
Number of pages
9 s.
Language
eng - English
Country
NL - Netherlands
Keywords
assigments of vibration-rotation spectra ; combination differences ; Loomis-Wood algorithm
Subject RIV
CF - Physical ; Theoretical Chemistry
R&D Projects
ME 445 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
GA203/01/1274 GA ČR - Czech Science Foundation (CSF)
CEZ
AV0Z4040901 - UFCH-W
Annotation
An advanced graphically oriented interactive program package for assignments of complex (perturbed) vibration rotation spectra of asymmetric and symmetric top molecules has been developed. In addition to the well known Loomis-Wood algorithm, the new procedure takes advantage from a precise knowledge of the lower (e.g. ground) vibrational state energies, works with a realistic approximation of effective Hamiltonians for lower as well as upper vibrational states, and allows a combination difference inspection of spectral lines by the instant graphical representation of the appropriate parts of the analyzed experimental spectrum. Being linked to the combination difference checking, the new algorithm can directly assign the correct rotational quantum numbers as well as 'quality weightsö estimating relative accuracies of the identified lines.
