Použití moderních výpočetních metod pro simulace molekulárních spekter
Accurate computations of vibrational energies and vibrational spectra of molecules require an inclusion of the anharmonic forces. In standard computational protocols, a large vibrational Hamiltonian matrix is diagonalized, and spectral intensities are calculated for individual transitions separately...
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| Format: | Dissertation |
| Language: | English |
| Published: |
2010
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| Online Access: | http://www.nusl.cz/ntk/nusl-286219 |