Radial correlation effects on interconfigurational excitations at the end of the lanthanide series: A restricted active space second order perturbation study of Yb2+ and SrCl2:Yb2+

Journal of Chemical Physics

Volumn 138, Issue 7, 2013, Pages

  Barandiarán, Zoila ^a,b   Seijo, Luis ^a,b  

^a UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

^b INSTITUTO NICOLÁS CABRERA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SPACES; COMPARATIVE ANALYSIS; CORRELATION CORRECTIONS; CORRELATION ENERGY; COUPLED CLUSTERS; COUPLED-CLUSTER SINGLES AND DOUBLES; DOUBLE EXCITATIONS; ELECTRON CORRELATION EFFECT; ELECTRONIC TRANSITION; GASPHASE; INTERCONFIGURATIONAL TRANSITIONS; OPEN-SHELL; RADIAL CORRELATION; SECOND ORDER PERTURBATION; SECOND ORDER PERTURBATION THEORY; SMALL GAPS; SPIN-ORBIT COUPLINGS; TRANSITION ENERGY; VARIATIONAL CALCULATION;

ABSORPTION SPECTROSCOPY; CORRELATION DETECTORS; ELECTRON CORRELATIONS; ENERGY GAP; GROUND STATE; IONIZATION POTENTIAL; NUMERICAL METHODS; SHELLS (STRUCTURES); SOLIDS; VARIATIONAL TECHNIQUES;

YTTERBIUM;

EID: 84874526549     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4790166     Document Type: Article

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49. See supplementary material at http://dx.doi.org/10.1063/1.4790166 E-JCPSA6-138-040306 for details and results of the study of convergence of extensions of the Yb and Cl basis set with Sr and interstice basis functions.