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- W2153443350 abstract "We present the first relativistic study of the electric-field-gradient induced birefringence (Buckingham birefringence), with application to the series of molecules CX2 (X = O, S, Se, Te). A recently developed atomic-orbital-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 frequency-dependent 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 CO2 and CS2 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-and-doubles calculations." @default.
- W2153443350 created "2016-06-24" @default.
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- W2153443350 date "2011-04-28" @default.
- W2153443350 modified "2023-09-27" @default.
- W2153443350 title "Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals" @default.
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- W2153443350 doi "https://doi.org/10.1007/s00214-011-0939-3" @default.
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