Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 149, Issue 6, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.5041911
Keywords
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Funding
- European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme [647107]
- CINECA under the Iscra-B (Grant QUASP) initiative
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We describe a new approach based on semiclassical molecular dynamics that allows simulating infrared absorption or emission spectra of molecular systems with inclusion of anharmonic intensities. This is achieved from semiclassical power spectra by computing first the vibrational eigenfunctions as a linear combination of harmonic states, and then the oscillator strengths associated with the vibrational transitions. We test the approach against a 1D Morse potential and apply it to the water molecule with results in excellent agreement with discrete variable representation quantum benchmarks. The method does not require any grid calculations, and it is directly extendable to high dimensional systems. The usual exponential scaling of the basis set size with the dimensionality of the system can be avoided by means of an appropriate truncation scheme. Furthermore, the approach has the advantage to provide IR spectra beyond the harmonic approximation without losing the possibility of an intuitive assignment of absorption peaks in terms of normal modes of vibration. Published by AIP Publishing.
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