Prediction of vibrational frequencies of UO22+ at the CCSD(T) level

Journal of Physical Chemistry A

Volumn 112, Issue 17, 2008, Pages 4095-4099

  Jackson, Virgil E ^a   Craciun, Raluca ^a   Dixon, David A ^a   Peterson, Kirk A ^b   De Jong, Wibe A ^c  

^a UNIVERSITY OF ALABAMA   (United States)

^b WASHINGTON STATE UNIVERSITY   (United States)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC EFFECTS; ANHARMONICITY; BASIS SETS; CCSD(T); COUPLED-CLUSTER (CC); DENSITY-FUNCTIONAL (DF); ELECTRONIC STRUCTURE CALCULATIONS; HARMONIC FREQUENCIES; RELATIVISTIC EFFECTIVE CORE POTENTIALS; SPIN ORBIT (SO); URANYL IONS; VIBRATIONAL FREQUENCIES;

ELECTRONIC STRUCTURE; ORBITS; PROBABILITY DENSITY FUNCTION; SPIN DYNAMICS; URANIUM;

DENSITY FUNCTIONAL THEORY;

EID: 47149092100     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp710334b     Document Type: Article

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