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Volumn 129, Issue 16, 2008, Pages

Relativistic corrections to electrical first-order properties using direct perturbation theory

Author keywords

[No Author keywords available]

Indexed keywords

BROMINE COMPOUNDS; CALCIUM COMPOUNDS; COMPUTATION THEORY; ELECTRIC FIELDS; NUMERICAL METHODS; PERTURBATION TECHNIQUES; QUANTUM CHEMISTRY; RELATIVITY; SODIUM COMPOUNDS; TITRATION;

EID: 55349142466     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2998300     Document Type: Article
Times cited : (46)

References (71)
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    • Note that the exponents of the additional core-polarization function of the cc-pCVQZ basis of Br have been obtained directly from K. A. Peterson before publication and differ from the published ones.
    • Note that the exponents of the additional core-polarization function of the cc-pCVQZ basis of Br have been obtained directly from K. A. Peterson before publication and differ from the published ones.
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    • Large-scale CCSD(T) calculations reveal that due to the use of spherically averaged orbitals in the numerical multiconfigurational SCF calculations for the bromine atom the EFGs reported by, [1050-2947 10.1103/PhysRevA.64.052507, ()] cannot be considered converged with respect to the electron-correlation treatment.
    • Large-scale CCSD(T) calculations reveal that due to the use of spherically averaged orbitals in the numerical multiconfigurational SCF calculations for the bromine atom the EFGs reported by J. Bieroń, P. Pyykkö, D. Sundholm, V. Kellö, and A. J. Sadlej [Phys. Rev. A 1050-2947 10.1103/PhysRevA.64.052507 64, 052507 (2001)] cannot be considered converged with respect to the electron-correlation treatment.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.