TY - JOUR

T1 - The effect of matrices on the low-temperature IR spectra of a formic acid molecule isolated in inert gas crystals

AU - Stepanian, S. G.

AU - Adamowicz, L.

N1 - Funding Information:
This work was supported by the National Academy of Sciences of Ukraine (under Grant Nos. 0120U100157, 07-01-18/19, and 15/19H). An allocation of computer time from the Computational Center at Institute for Low Temperature Physics and Engineering and from UA Research High Performance Computing (HPC) and High Throughput Computing (HTC) at the University of Arizona is gratefully acknowledged.
Publisher Copyright:
© 2020 Author(s).

PY - 2020/2/1

Y1 - 2020/2/1

N2 - Using the DFT/M06-2X method, we simulated the structure and vibrational spectra of inert gas (Ne, Ar, Kr, Xe) clusters with an isolated formic acid molecule. The impact of the matrix environment on the vibrational spectra of formic acid is established. The values of the matrix shifts of the vibrational frequencies predicted by calculations matched those obtained experimentally. We found that the best agreement between the calculated and experimental shifts occurred for clusters with the smallest deformation energy of the inert gas crystal. At the same time, the ratio of the volume of the molecule embedded in the matrix, and the volume of substituted matrix gas atoms, allowed one to determine only the minimum possible size of the matrix site. The calculated and experimental values of the matrix shifts are in good agreement, indicating the computation method matches the actual experimental conditions.

AB - Using the DFT/M06-2X method, we simulated the structure and vibrational spectra of inert gas (Ne, Ar, Kr, Xe) clusters with an isolated formic acid molecule. The impact of the matrix environment on the vibrational spectra of formic acid is established. The values of the matrix shifts of the vibrational frequencies predicted by calculations matched those obtained experimentally. We found that the best agreement between the calculated and experimental shifts occurred for clusters with the smallest deformation energy of the inert gas crystal. At the same time, the ratio of the volume of the molecule embedded in the matrix, and the volume of substituted matrix gas atoms, allowed one to determine only the minimum possible size of the matrix site. The calculated and experimental values of the matrix shifts are in good agreement, indicating the computation method matches the actual experimental conditions.

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U2 - 10.1063/10.0000534

DO - 10.1063/10.0000534

M3 - Article

AN - SCOPUS:85080866021

VL - 46

SP - 155

EP - 164

JO - Low Temperature Physics

JF - Low Temperature Physics

SN - 1063-777X

IS - 2

ER -