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.
In: Chemical Physics Letters, Vol. 801, 139704, 16.08.2022.Research output: Contribution to journal › Journal article › Research › peer-review
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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