The quadrupole moments of carbon dioxide and carbon disulphide

Battaglia, Maurice R.; Buckingham, A. D.; Neumark, Daniel M.; Pierens, R. K.; Williams, Jeffrey Huw

doi:10.1080/00268978100101831

Cited by 95 publications

(33 citation statements)

References 13 publications

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“…In this communication, we study relativistic effects on the Buckingham birefringence for the series of molecules CX 2 (X = O, S, Se, Te). For CO 2 , CS 2 and CSe 2 , we compare our results with previous nonrelativistic ab initio [17] data and with experiment [29][30][31][32][33][34]. The atomic-orbital-driven (AO-driven) scheme recently introduced by Bast et al [35] for calculating time-dependent molecular properties with one-, two-and four-component relativistic methods is extended to first-order frequency-dependent magnetic perturbations with London atomic orbitals (LAOs) [36][37][38][39][40], thereby ensuring gaugeorigin independence of the calculated results.…”

mentioning

confidence: 58%

“…As discussed for linear birefringences elsewhere [8][9][10][11], this difficulty arises from the extreme sensitivity of the infinite-temperature extrapolation performed on the experimental data to estimate b(x). From comparison with experimentally derived data, it is therefore not possible to draw definite conclusions regarding the reliability of the various XC functionals for the mixed hyperpolarizabilities that determine the [29,30,34] have been included. For C, O and S we have used the u-aug-cc-pVDZ and u-aug-cc-pVTZ (''u-'' meaning uncontracted) basis sets of Dunning [90,91], for Se and Te the augmented allelectron u-DZ and u-TZ basis sets of Dyall [92,93].…”

Section: The Temperature-independent Part Of the Buckingham Birefringmentioning

confidence: 99%

“…in Refs. [29,30]. The experimental value for CSe 2 was obtained by Brereton and co-workers [34] by infinite-dilution extrapolation of data at 298 K for Buckingham birefringence observed in carbon tetrachloride, with a laser source at k = 632.8 nm.…”

Section: The Temperature-dependent Contribution To the Buckingham Birmentioning

confidence: 99%

“…[30] c Ref. [29] d Ref. [34], the value assumed in the derivation of the quadrupole moment from a single-temperature infinite-dilution measurement.…”

Section: The Temperature-independent Part Of the Buckingham Birefringmentioning

confidence: 99%

“…In this table, the coupled-cluster results for CO 2 and CS 2 in the large field-independent d-aug-cc-pVQZ basis [17] are listed, together with the available experimentally derived data, taken from Refs. [29,30] for CO 2 and from Ref. [30] for CS 2 .…”

Section: The Temperature-independent Part Of the Buckingham Birefringmentioning

confidence: 99%

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Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals

et al. 2011

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We present the first relativistic study of the electric-field-gradient induced birefringence (Buckingham birefringence), with application to the series of molecules CX 2 (X = O, S, Se, Te). A recently developed atomicorbital-driven scheme for the calculation of time-dependent molecular properties using one-, two-and four-component relativistic wave functions (Bast et al. in Chem Phys 356:177, 2009) is extended to first-order frequencydependent magnetic-field perturbations, using London atomic orbitals to ensure gauge-origin independent results and to improve basis-set convergence. Calculations are presented at the Hartree-Fock and Kohn-Sham levels of theory and results for CO 2 and CS 2 are compared with previous high-level coupled-cluster calculations. Except for the heaviest member of the series, relativistic effects are small-in particular for the temperature-independent contribution to the birefringence. By contrast, the effects of electron correlation are significant. However, the reliability of standard exchange-correlation functionals in describing Buckingham birefringence remains unclear based on the comparison with high-level coupled-cluster singles-anddoubles calculations.

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mentioning

confidence: 58%

Section: The Temperature-independent Part Of the Buckingham Birefringmentioning

confidence: 99%

Section: The Temperature-dependent Contribution To the Buckingham Birmentioning

confidence: 99%

“…[30] c Ref. [29] d Ref. [34], the value assumed in the derivation of the quadrupole moment from a single-temperature infinite-dilution measurement.…”

Section: The Temperature-independent Part Of the Buckingham Birefringmentioning

confidence: 99%

Section: The Temperature-independent Part Of the Buckingham Birefringmentioning

confidence: 99%

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Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals

et al. 2011

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Carbon Dioxide at High Pressure and Temperature

Iota

Yoo

2001

phys. stat. sol. (b)

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Henry constants predicted using multipole expansion for the interaction energies

Tielens

Geerlings

2001

Int J of Quantum Chemistry

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ABSTRACT:In line with the former studies of our group concerning the ab initio (parameter-free) calculation of adsorption-related properties, a new simple and powerful method is presented and applied to the adsorption of N 2 , O 2 , CO, CO 2 , and C 2 H 2 in zeolite Y. The calculation method is investigated and some refinements on the calculation strategy are introduced. The calculation method is based on the expansion of the interaction energy in terms of the multipole moments and polarizabilities. The molecular electrical properties were calculated at a high level on the B3LYP/cc-aug-pV(Q or 5)Z. A relationship between the van der Waals radius and the radius of an atom of the interacting molecule in a charge field is proposed.

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The quadrupole moments of carbon dioxide and carbon disulphide

Cited by 95 publications

References 13 publications

Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals

Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals

Carbon Dioxide at High Pressure and Temperature

Henry constants predicted using multipole expansion for the interaction energies

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