Temperature dependence of electric field-gradient induced birefringence in carbon dioxide and carbon disulfide

Watson, Jonathan N.; Craven, Ian E.; Ritchie, G. L. D.

doi:10.1016/s0009-2614(97)00656-8

Cited by 47 publications

(16 citation statements)

References 21 publications

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“…The MEQM can be determined directly from electric-field-gradient-induced birefringence (EF-GB) [1,2] measurements. The EFGB is the anisotropy of the refraction index observed when plane-polarized light passes through a medium in a direction that is perpendicular to an applied external field gradient.…”

Section: Introductionmentioning

confidence: 99%

Molecular electric quadrupole moments calculated with matrix dressed SDCI

Junquera‐Hernández¹,

Sánchez‐Marín²,

Maynau³

2002

Chemical Physics Letters

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We have calculated the molecular electric quadrupole moment (MEQM) for the set of molecules N 2 , C 2 H 2 , CO, CO 2 , CS 2 , HF, and BH. We have used SR-SDCI and ðSCÞ 2 -SR-SDCI methods and we have compared our results with high-level theoretical ones, including FCI values for HF and BH, and with experimental values. The calculated MEQM provides a test of the effect that the energy converged ðSCÞ 2 dressing method brings to the SDCI wavefunctions. The results suggest that the ðSCÞ 2 -SR-SDCI method can be a cost-effective and quite accurate method for the calculation of post-SCF effects on electric quadrupole moments. Ó

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Section: Introductionmentioning

confidence: 99%

Molecular electric quadrupole moments calculated with matrix dressed SDCI

Junquera‐Hernández¹,

Sánchez‐Marín²,

Maynau³

2002

Chemical Physics Letters

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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: 76%

“…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: 98%

“…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%

“…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%

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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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Functional Materials for Gas Storage. PartI: Carbon Dioxide and Toxic Compounds

Reguera

2017

Handbook of Solid State Chemistry

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SummaryThe first part of this overview on functional materials for gas storage is mainly focused on environmental applications, which include the separation and capture of carbon dioxide and air purification where adsorbent materials play a decisive role to remove a large diversity of toxic compounds. The exploitation of fossil fuels has generated huge amounts of gaseous pollutants, namely,CO2,NOx, and countless volatile organic compounds (VOCs), among others, which urge capture and reuse whenever possible. In many industrial processes, emission of harmful gases and vapors are common, which require their removal for personnel protection and odor control. This part of overview includes a brief discussion on the fundamentals of gases and vapors' adsorption. During the past decades, tens of thousands of porous solids have been prepared and evaluated as absorbents. To rationalize that huge volume of information, the available data are critically reviewed according to the nature of the guest–host interactions that determine the adsorption forces and the related adsorption heats. Carbon dioxide can be captured and stored by clathrate formation, which is also briefly discussed.

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Temperature dependence of electric field-gradient induced birefringence in carbon dioxide and carbon disulfide

Cited by 47 publications

References 21 publications

Molecular electric quadrupole moments calculated with matrix dressed SDCI

Molecular electric quadrupole moments calculated with matrix dressed SDCI

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

Functional Materials for Gas Storage. PartI: Carbon Dioxide and Toxic Compounds

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