Relativistic DFT study on the reaction mechanism of second-row transition metal Ru with CO2

Journal of Physical Chemistry A

Volumn 110, Issue 10, 2006, Pages 3552-3558

  Chen, Xian Yang ^a   Zhao, Yi Xin ^a   Wang, Shu Guang ^a  

^a SHANGHAI JIAO TONG UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON DIOXIDE; ELECTRON ENERGY LEVELS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; TRANSITION METALS;

INSERTION MECHANISM; NONRELATIVISTIC (NR) DENSITY FUNCTIONAL THEORY (DFT); NONRELATIVISTIC BARRIER ENERGY; ZERO-ORDER REGULARLY APPROXIMATED (ZORA);

RUTHENIUM;

EID: 33645538514     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp053296+     Document Type: Article

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