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On the Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles
- Publication Year :
- 2019
- Publisher :
- arXiv, 2019.
-
Abstract
- The fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles, named QM/FQF{\mu} (J. Chem. Theory Comput. 2019, 15, 2233-2245), is extended to the evaluation of nuclear gradients and the calculation of IR spectra of molecular systems in condensed phase. To this end, analytical equations defining first and second energy derivatives with respect to nuclear coordinates are derived and discussed. The potentialities of the approach are shown by applying the model to the calculation of IR spectra of Methlyoxirane, Glycidol and Gallic Acid in aqueous solution. The results are compared with the continuum QM/PCM and the polarizable QM/FQ, which is based on Fluctuating Charges only.<br />Comment: 42 pages, 11 figures
- Subjects :
- Physics
Chemical Physics (physics.chem-ph)
Aqueous solution
010304 chemical physics
Infrared spectroscopy
FOS: Physical sciences
Analytical equations
Molecular systems
Computational Physics (physics.comp-ph)
01 natural sciences
Molecular physics
Computer Science Applications
QM/MM
Dipole
Polarizability
Physics - Chemical Physics
0103 physical sciences
Physical and Theoretical Chemistry
Physics - Computational Physics
Settore CHIM/02 - Chimica Fisica
Subjects
Details
- Database :
- OpenAIRE
- Accession number :
- edsair.doi.dedup.....e7c20e03bb6399bb69a8fd9fd813c250
- Full Text :
- https://doi.org/10.48550/arxiv.1906.03862