Calculation of electric field gradients for CdI2 in the gas phase using BOMD simulations

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Calculation of electric field gradients for CdI2 in the gas phase using BOMD simulations. / Fromsejer, Rasmus; Haas, Heinz; Mikkelsen, Kurt; Hemmingsen, Lars.

I: Chemical Physics Letters, Bind 801, 139704, 16.08.2022.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Fromsejer, R, Haas, H, Mikkelsen, K & Hemmingsen, L 2022, 'Calculation of electric field gradients for CdI2 in the gas phase using BOMD simulations', Chemical Physics Letters, bind 801, 139704. https://doi.org/10.1016/j.cplett.2022.139704

APA

Fromsejer, R., Haas, H., Mikkelsen, K., & Hemmingsen, L. (2022). Calculation of electric field gradients for CdI2 in the gas phase using BOMD simulations. Chemical Physics Letters, 801, [139704]. https://doi.org/10.1016/j.cplett.2022.139704

Vancouver

Fromsejer R, Haas H, Mikkelsen K, Hemmingsen L. Calculation of electric field gradients for CdI2 in the gas phase using BOMD simulations. Chemical Physics Letters. 2022 aug. 16;801. 139704. https://doi.org/10.1016/j.cplett.2022.139704

Author

Fromsejer, Rasmus ; Haas, Heinz ; Mikkelsen, Kurt ; Hemmingsen, Lars. / Calculation of electric field gradients for CdI2 in the gas phase using BOMD simulations. I: Chemical Physics Letters. 2022 ; Bind 801.

Bibtex

@article{8ee0242bd5794f9f96065491ee65dd19,
title = "Calculation of electric field gradients for CdI2 in the gas phase using BOMD simulations",
abstract = "The nuclear quadrupole interaction (NQI) of quadrupolar nuclei in molecules in the gas phase has recently been quantified experimentally by the technique of Perturbed Angular Correlation (PAC) spectroscopy. Interpretation of the NQI data must rely on high-level electronic structure methods for the calculation of the electric field gradient (EFG). These calculations commonly omit contributions from anharmonicity, rovibrational coupling and (if applicable) decay-induced nuclear recoil to the molecular structure and the response of the EFG. Here we choose an alternative approach, conducting Born-Oppenheimer molecular dynamics (BOMD) simulations, and account for the effects of molecular motion on the EFG. We apply this approach to the analysis of PAC spectroscopic data recorded for gas phase CdI2 (Haas et al., 2021). With this methodology, we obtain a value of the nuclear quadrupole moment Q(Cd-111, 5/2(+)) = 0.656(7) b.",
keywords = "Electric field gradients, Born-Oppenheimer Molecular Dynamics, Quadrupole moment, TRIPLE-ZETA, BASIS-SETS, PARAMETERS",
author = "Rasmus Fromsejer and Heinz Haas and Kurt Mikkelsen and Lars Hemmingsen",
year = "2022",
month = aug,
day = "16",
doi = "10.1016/j.cplett.2022.139704",
language = "English",
volume = "801",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Calculation of electric field gradients for CdI2 in the gas phase using BOMD simulations

AU - Fromsejer, Rasmus

AU - Haas, Heinz

AU - Mikkelsen, Kurt

AU - Hemmingsen, Lars

PY - 2022/8/16

Y1 - 2022/8/16

N2 - The nuclear quadrupole interaction (NQI) of quadrupolar nuclei in molecules in the gas phase has recently been quantified experimentally by the technique of Perturbed Angular Correlation (PAC) spectroscopy. Interpretation of the NQI data must rely on high-level electronic structure methods for the calculation of the electric field gradient (EFG). These calculations commonly omit contributions from anharmonicity, rovibrational coupling and (if applicable) decay-induced nuclear recoil to the molecular structure and the response of the EFG. Here we choose an alternative approach, conducting Born-Oppenheimer molecular dynamics (BOMD) simulations, and account for the effects of molecular motion on the EFG. We apply this approach to the analysis of PAC spectroscopic data recorded for gas phase CdI2 (Haas et al., 2021). With this methodology, we obtain a value of the nuclear quadrupole moment Q(Cd-111, 5/2(+)) = 0.656(7) b.

AB - The nuclear quadrupole interaction (NQI) of quadrupolar nuclei in molecules in the gas phase has recently been quantified experimentally by the technique of Perturbed Angular Correlation (PAC) spectroscopy. Interpretation of the NQI data must rely on high-level electronic structure methods for the calculation of the electric field gradient (EFG). These calculations commonly omit contributions from anharmonicity, rovibrational coupling and (if applicable) decay-induced nuclear recoil to the molecular structure and the response of the EFG. Here we choose an alternative approach, conducting Born-Oppenheimer molecular dynamics (BOMD) simulations, and account for the effects of molecular motion on the EFG. We apply this approach to the analysis of PAC spectroscopic data recorded for gas phase CdI2 (Haas et al., 2021). With this methodology, we obtain a value of the nuclear quadrupole moment Q(Cd-111, 5/2(+)) = 0.656(7) b.

KW - Electric field gradients

KW - Born-Oppenheimer Molecular Dynamics

KW - Quadrupole moment

KW - TRIPLE-ZETA

KW - BASIS-SETS

KW - PARAMETERS

U2 - 10.1016/j.cplett.2022.139704

DO - 10.1016/j.cplett.2022.139704

M3 - Journal article

VL - 801

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

M1 - 139704

ER -

ID: 312697739