topfer_2023#
K. Töpfer, D. Koner, S. Erramilli, L. D. Ziegler, and M. Meuwly, “Molecular-level understanding of the rovibrational spectra of N2O in gaseous, supercritical, and liquid SF6 and Xe”, J. Chem. Phys. 158, 144302 (2023)
Source record · Catalogue · Review register
DOI: 10.1063/5.0143395
Source kind: theory
Recorded technique: Molecular-dynamics simulations (CHARMM) of one N2O molecule in Xe (291.2 K) or SF6 (321.9 K) with a kernel (RKHS) potential for N2O, minimally distributed charge models with non-iterative polarization, and Lennard-Jones solvent potentials; infrared line shapes of N2O’s bands from the dipole-dipole correlation function, compared with 2D-IR and FTIR experiments (pp. 2-5).
Materials in structured entries: N2O, SF6, Xe
Dataset quantities: polarizability
Contents: 5 datasets; 0 formulas.
Curation notes#
Page numbers are the library pdf pages. The paper is about the infrared line shapes of N2O dissolved in SF6 and Xe: it has no refractive-index data and no tables. The only gas-phase polarizabilities are the force-field inputs quoted on p. 4, kept here as inline datasets, all excluded: ‘The polarizability of linear N2O computed at the CCSD/aug-cc-pVTZ level is 2.85 A^3 (with each atom contributing ~0.95 A^3 per atom), compared with 2.998 A^3 from the experiment [36]. For Xe at the CCSD/aug-cc-pVTZ, the computed value of 2.96 A^3 compares with 4.005 A^3 from the experiment [36]. For SF6, the experimentally measured polarizability of 4.49 A^3 was used and evenly distributed over the fluorine atoms (0.74 A^3 per F atom) [37].’ Ref. 36 is Olney et al., Chem. Phys. 223, 59 (1997) (dipole sum rules from absolute photoabsorption; curated since 2026-09-26 as olney_1997: the two values are its unrefined Table 1 ones), Ref. 37 Gussoni, Rui and Zerbi, J. Mol. Struct. 447, 163 (1998), not in the library. Whether the ‘experimental’ values are static or optical, and electronic or total, is not said. Against the curated fits (checked 2026-09-25): N2O 2.998 A^3 = 20.23 au is 2.6 % above fit/N2O’s static electronic 19.72 au and 9.5 % below its static total with HITRAN’s infrared bands; Xe 4.005 A^3 = 27.03 au is 0.2 % below fit/Xe’s static 27.08 au; SF6 4.49 A^3 = 30.30 au lies between fit/SF6’s static electronic 30.07 au and its 633 nm value 30.29 au. The dipole moment, band positions and simulation results are not refractive data. Nothing is primary.
Recorded bibliographic identity status: VALIDATED. This concerns identification of the source; it does not establish the scientific correctness of its contents.
Datasets#
topfer_2023/olney_1997_N2O#
{
"id": "olney_1997_N2O",
"material": "N2O",
"table": "text",
"quantity": "polarizability",
"unit": "angstrom3",
"abscissa_unit": "nm",
"use": "excluded",
"reproduced_from": [
"olney_1997"
]
}
1 inline points in the source record.
p. 4: ‘experiment’ 2.998 A^3 (Ref. 36, Olney et al. 1997), quoted as a force-field input; stored as static (Olney’s dipole sums give static values; not said here). Excluded: what it includes (electronic only or with the vibrational part) is not stated, and it matches neither fit/N2O’s electronic (-2.5 %) nor total static value. ORIGIN (checked 2026-09-26): 2.998 A^3 is 20.23 au, Olney et al.’s Table 1 column 2 value (olney_1997/table1_N2O): S(-2) of the originally published, TRK-normalised dipole (e,e) spectrum of Chan et al. 1994, an electronic static value from a 5 % spectrum, NOT Olney et al.’s refined result; their Table 3 S(-2) for N2O is 19.70 au (renormalised to Hohm’s refractivity, olney_1997/s-2_N2O), 2.6 % lower. Re-pointed to olney_1997.
topfer_2023/olney_1997_Xe#
{
"id": "olney_1997_Xe",
"material": "Xe",
"table": "text",
"quantity": "polarizability",
"unit": "angstrom3",
"abscissa_unit": "nm",
"use": "excluded",
"reproduced_from": [
"olney_1997"
]
}
1 inline points in the source record.
p. 4: ‘experiment’ 4.005 A^3 (Ref. 36, Olney et al. 1997), quoted in passing; stored as static. Excluded: a four-figure quotation, 0.2 % below fit/Xe’s static value; the dielectric and refractive xenon data are far better. ORIGIN (checked 2026-09-26): 4.005 A^3 is 27.03 au, Olney et al.’s Table 1 column 2 value (olney_1997/table1_Xe): S(-2) of Chan et al.’s 1992 spectrum as published (chan_1992), before refinement; their refined Table 3 S(-2) for Xe is 27.12 au (renormalised to Hohm and Trumper 1994, olney_1997/s-2_Xe). Re-pointed to olney_1997.
topfer_2023/gussoni_1998_SF6#
{
"id": "gussoni_1998_SF6",
"material": "SF6",
"table": "text",
"quantity": "polarizability",
"unit": "angstrom3",
"abscissa_unit": "nm",
"use": "excluded",
"reproduced_from": [
"M. Gussoni, M. Rui, and G. Zerbi, \"Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values\", J. Mol. Struct. 447, 163 (1998)"
]
}
1 inline points in the source record.
p. 4: ‘the experimentally measured polarizability of 4.49 A^3’ (Ref. 37), a force-field input. Excluded: static or optical not stated (it is an electronic-size value: SF6’s static total with the infrared bands is 6.5 A^3); stored at the static limit only for the record.
topfer_2023/ccsd_N2O#
{
"id": "ccsd_N2O",
"material": "N2O",
"table": "text",
"quantity": "polarizability",
"unit": "angstrom3",
"abscissa_unit": "nm",
"use": "excluded"
}
1 inline points in the source record.
p. 4: CCSD/aug-cc-pVTZ polarizability of linear N2O, 2.85 A^3 (19.23 au; the frequency is not stated, taken as static electronic at the equilibrium geometry). Excluded: a force-field parametrisation with a triple-zeta basis, 2.5 % below fit/N2O’s static electronic value; no uncertainty.
topfer_2023/ccsd_Xe#
{
"id": "ccsd_Xe",
"material": "Xe",
"table": "text",
"quantity": "polarizability",
"unit": "angstrom3",
"abscissa_unit": "nm",
"use": "excluded"
}
1 inline points in the source record.
p. 4: CCSD/aug-cc-pVTZ polarizability of Xe, 2.96 A^3 (19.97 au). Excluded: 26 % below experiment (the authors’ own comparison with 4.005 A^3): a basis-set-limited force-field value.
Formulas#
No formulas are recorded.
Corrections#
No dataset errata are recorded in this source record.
Formula corrections, where recorded, appear with their formulas above. Curation notes may also discuss corrections or unresolved interpretation. Consult the review register for the checks and decisions.