On the performance of four-component relativistic density functional theory: Spectroscopic constants and dipole moments of the diatomics HX and XY (X,Y = F, Cl, Br, and I)

Journal of Chemical Physics

Volumn 118, Issue 23, 2003, Pages 10418-10430

  Fossgaard, O ^a   Gropen, O ^a   Valero, M Corral ^b   Saue, T ^b  

^a UNIVERSITY OF TROMSØ   (Norway)

^b UNIVERSITÉ DE STRASBOURG   (France)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ATOMS; CHEMICAL BONDS; GROUND STATE; HAMILTONIANS; MOLECULAR VIBRATIONS; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; RELATIVITY; SPECTROSCOPY; STATISTICAL METHODS;

BECKE PARTITIONING SCHEME; DIPOLE MOMENTS; FOUR COMPONENT RELATIVISTIC DENSITY FUNCTIONAL THEORY; SECOND ORDER VIBRATIONAL PERTURBATION THEORY;

HALOGEN COMPOUNDS;

EID: 0038543023     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1574317     Document Type: Article

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