Free energy profiles for the identity SN2 reactions Cl - + CH3Cl and NH3 + H3BNH 3: A constraint Ab initio molecular dynamics study

Journal of Physical Chemistry A

Volumn 108, Issue 43, 2004, Pages 9461-9468

  Yang, Sheng Yong ^a   Fleurat Lessard, Paul ^a   Hristov, Iordan ^a   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ENTROPY; MOLECULAR DYNAMICS; NEGATIVE IONS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; THERMODYNAMICS;

DENSITY FUNCTIONAL THEORY (DFT); FREE ENERGY PROFILES (FEP); ION-DIPOLE INTERACTIONS; POTENTIAL ENERGY PROFILE (PEP);

FREE ENERGY;

EID: 8344275794     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp046954j     Document Type: Article

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66. 3 dissociation process at 600 K. The calculated free energy barrier is ca. 18.5 kcal/mol.