Fig. 1: Vibrational spectra and OH population dynamics of \({({{{{\rm{H}}}}}_{2}{{{\rm{O}}}})}_{21}\) outside the optical cavity. | Nature Communications

Fig. 1: Vibrational spectra and OH population dynamics of \({({{{{\rm{H}}}}}_{2}{{{\rm{O}}}})}_{21}\) outside the optical cavity.

From: Theoretical and quantum mechanical deconstruction of vibrational energy transfer pathways modified by collective vibrational strong coupling

Fig. 1

a Schematic depiction of \({({{{{\rm{H}}}}}_{2}{{{\rm{O}}}})}_{21}\) placed outside the optical cavity. b Vibrational spectra of \({({{{{\rm{H}}}}}_{2}{{{\rm{O}}}})}_{21}\) outside the cavity from anharmonic vibrational self-consistent field/configuration interaction (VSCF/VCI) calculation and experimental infrared (IR) spectrum of liquid water69. The VSCF/VCI states energies and IR transition intensities are indicated in the stick spectrum, and are further broadened to generate the line spectrum with Gaussian functions of full width at half maximum (FWHM) of 70 cm−1. c–e Examples of time-dependent population of the OH stretch in monomer 1 (w1) and monomer 7 (w7) from 3 mode or 6 mode calculations. Three mode calculation involves the bend (νb) and two OH stretches (νOH1, νOH2) of one monomer. Six mode calculation includes three additional low-frequency intermolecular modes (ν1, ν2, ν3) and fully considers intermolecular mode couplings.

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