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Simulation of vibrational spectra of large molecules by arbitrary time propagation
- 1.0326807 - ÚOCHB 2010 RIV US eng J - Journal Article
Kubelka, J. - Bouř, Petr
Simulation of vibrational spectra of large molecules by arbitrary time propagation.
Journal of Chemical Theory and Computation. Roč. 5, č. 1 (2009), s. 200-207. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GA203/06/0420; GA ČR GA202/07/0732; GA AV ČR IAA400550702
Institutional research plan: CEZ:AV0Z40550506
Keywords : vibrational spectra * harmonic approximation * Fourier techniques
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.804, year: 2009
A new algorithm is proposed to avoid completely the matrix diagonalization with a direct generation of the spectral shapes.
Permanent Link: http://hdl.handle.net/11104/0173800
Number of the records: 1