Ab initio molecular dynamics study of the reaction of U+ and U2+ with H2O in the gas phase: Direct classical trajectory calculations

Journal of Physical Chemistry A

Volumn 117, Issue 18, 2013, Pages 3761-3770

  Li, Peng ^a   Niu, Wenxia ^a   Tian, Xiaofeng ^b   Gao, Tao ^a   Wang, Hongyan ^c  

^a SICHUAN UNIVERSITY   (China)

^b CHENGDU UNIVERSITY OF TECHNOLOGY   (China)

^c SOUTHWEST JIAOTONG UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; AB INITIO MOLECULAR DYNAMICS METHODS; DENSITY FUNCTIONAL THEORIES (DFT); ELECTRON LOCALIZATION FUNCTION; FOURIER TRANSFORM ION CYCLOTRON RESONANCE MASS SPECTROMETRY; INTRINSIC REACTION COORDINATE; ION-TRAP MASS SPECTROMETRY; MOLECULAR DYNAMICS SIMULATIONS;

CALCULATIONS; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; MASS SPECTROMETRY; QUANTUM CHEMISTRY; REACTION KINETICS;

MOLECULAR DYNAMICS;

EID: 84877715411     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp4006247     Document Type: Article

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