TY - JOUR
T1 - Energy and chemical force profiles from the Marcus equation
AU - Martínez, Jorge
AU - Toro-Labbé, Alejandro
N1 - Funding Information:
The authors wish to thank financial support from project FONDECYT No. 1020534. J.M. is a CONICYT fellow.
PY - 2004/7/1
Y1 - 2004/7/1
N2 - Energy and force profiles of chemical reactions can be obtained from the Marcus equation (ME) interrelating the activation energy with the reaction energy and the force constants associated to reactants and products potential wells. The usefulness of chemical force profiles is that they provide relevant information on kinetic and thermodynamic aspects of chemical reactions. The work produced through integration of the chemical force profile leads to equilibrium information out of data associated to non-equilibrium states. Energy profiles of different kind of chemical reactions ranging from internal rotation to proton transfer and atomic rearrangements are generated as illustration of this procedure.
AB - Energy and force profiles of chemical reactions can be obtained from the Marcus equation (ME) interrelating the activation energy with the reaction energy and the force constants associated to reactants and products potential wells. The usefulness of chemical force profiles is that they provide relevant information on kinetic and thermodynamic aspects of chemical reactions. The work produced through integration of the chemical force profile leads to equilibrium information out of data associated to non-equilibrium states. Energy profiles of different kind of chemical reactions ranging from internal rotation to proton transfer and atomic rearrangements are generated as illustration of this procedure.
UR - http://www.scopus.com/inward/record.url?scp=18144444583&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2004.05.034
DO - 10.1016/j.cplett.2004.05.034
M3 - Article
AN - SCOPUS:18144444583
SN - 0009-2614
VL - 392
SP - 132
EP - 139
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -