Lennard-Jones interaction parameters of Mo and W in He and N2 from collision cross-sections of Lindqvist and Keggin polyoxometalate anions - Normandie Université Access content directly
Journal Articles Physical Chemistry Chemical Physics Year : 2022

Lennard-Jones interaction parameters of Mo and W in He and N2 from collision cross-sections of Lindqvist and Keggin polyoxometalate anions

Abstract

Drift tube ion mobility spectrometry (DTIMS) coupled with mass spectrometry was used to determine the collision cross-sections (DTCCS) of polyoxometalate anions in helium and nitrogen. As the geometry of the ion, more than its mass, determines the collision cross-section with a given drift gas molecule, we found that both Lindqvist ions Mo6O192− and W6O192− had a DTCCSHe value of 103 ± 2 Å2, and both Keggin ions PMo12O403− and PW12O403− had a DTCCSHe value of 170 ± 2 Å2. Similarly, ion mobility experiments in N2 led to DTCCSN2 values of 223 ± 2 Å2 and 339 ± 4 Å2 for Lindqvist and Keggin anions, respectively. Using optimized structures and partial charges determined from density functional theory calculations, followed by CCS calculations via the trajectory method, we determined Lennard-Jones 6-12 potential parameters ε, σ of 5.60 meV, 3.50 Å and 3.75 meV, 4.40 Å for both Mo and W atoms interacting with He and N2, respectively. These parameters reproduced the CCS of polyoxometalates within 2% accuracy.
Fichier principal
Vignette du fichier
PCCP_POM_2022.pdf (1.16 Mo) Télécharger le fichier
Licence : CC BY NC ND - Attribution - NonCommercial - NoDerivatives

Dates and versions

hal-03704188 , version 1 (19-02-2024)

Identifiers

Cite

Sébastien Hupin, Vincent Tognetti, Frédéric Rosu, Séverine Renaudineau, Anna Proust, et al.. Lennard-Jones interaction parameters of Mo and W in He and N2 from collision cross-sections of Lindqvist and Keggin polyoxometalate anions. Physical Chemistry Chemical Physics, 2022, 24 (26), pp.16156-16166. ⟨10.1039/D2CP00823H⟩. ⟨hal-03704188⟩
72 View
9 Download

Altmetric

Share

Gmail Facebook X LinkedIn More