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Simulations of vibrational spectra from classical trajectories: Calibration with ab initio force fields
- 1.0087183 - ÚOCHB 2008 RIV US eng J - Journal Article
Horníček, Jan - Kaprálová, Petra - Bouř, Petr
Simulations of vibrational spectra from classical trajectories: Calibration with ab initio force fields.
[Simulace vibračních specter z klasických trajektorií. Kalibrace s ab initio silovými poli.]
Journal of Chemical Physics. Roč. 127, č. 8 (2007), 084502-1. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GA203/06/0420; GA ČR GA202/07/0732; GA AV ČR IAA400550702
Institutional research plan: CEZ:AV0Z40550506
Keywords : infrared absorption * vibrational circular dichroism * Raman optical activity * Raman
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.044, year: 2007
An algorithm allowing simulating vibrational spectra from classical time-dependent trajectories was applied for infrared absorption, vibrational circular dichroism, Raman, and Raman optical activity of model harmonic systems.
Absorpční, VCD , Ramanova a ROA spectra byla simulována z klasických trajektorií pomocí nového algoritmu vyvinutého pro harmonický potenciál.
Permanent Link: http://hdl.handle.net/11104/0149091
Number of the records: 1