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Quantum Chemistry Quantum Simulation

Nuclear quantum effects in condensed phase: The case of the "association band" of liquid water.

PubMed
Authors: Cazzaniga M, Moscato D, Conte R, Ceotto M

Year

2026

Paper ID

30178

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

100

Citations

0

Abstract

The combination band just above 2000 cm-1 appearing in the infrared spectrum of liquid water is well known from experiments, and it is thought to originate from the combination of bending motions of the water molecules and the large-amplitude libration modes of the condensed phase. While classical simulations cannot genuinely reproduce this band, here we show that this exquisitely quantum signal can be simulated by on-the-fly ab initio semiclassical molecular dynamics. The number of atoms involved in reproducing this combination band, which is also known as the "association band" of liquid water, shows that this condensed phase signal is quite local.

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  • This paper contributes to the Quantum Simulation research area in the Quantum Articles archive.
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  • The combination band just above 2000 cm-1 appearing in the infrared spectrum of liquid water is well known from experiments, and it is thought to originate from the combination...

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References & Citation Signals

[1] DOI https://doi.org/10.1063/5.0317331 [2] Publisher https://pubmed.ncbi.nlm.nih.gov/41810774/

Local Citation Graph (Related-Paper Links)

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External citation index: OpenAlex citation signal • updated 2026-06-15 07:37:03

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