4f-in-core model core potentials for trivalent lanthanides

Chemical Physics Letters

Volumn 510, Issue 4-6, 2011, Pages 261-266

  Fujiwara, Takayuki ^a   Mori, Hirotoshi ^b   Mochizuki, Yuji ^a   Osanai, You ^c   Miyoshi, Eisaku ^d  

^a RIKKYO UNIVERSITY   (Japan)

^b OCHANOMIZU UNIVERSITY   (Japan)

^c AOMORI UNIVERSITY   (Japan)

^d KYUSHU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

4F-ELECTRONS; AB INITIO MOLECULAR DYNAMICS SIMULATION; COMPUTATIONAL COSTS; HYDRATION DYNAMICS; LARGE-CORE; MODEL CORE POTENTIALS; OPEN-SHELL; QUANTUM-CHEMICAL CALCULATION; TRIVALENT ION; TRIVALENT LANTHANIDES;

CALCULATIONS; CHEMICAL PROPERTIES; HYDRATION; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY;

RARE EARTH ELEMENTS;

EID: 79959717277     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.05.028     Document Type: Article

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