Studies of Hydrogenhyphen;Bonded Systems. II. Tunneling and Tautomeric Equilibria in the Nsngbnd;Hmiddot;middot;middot;N Hydrogen Bond of the Guaninemdash;Cytosine Base Pair

摘要

Potential curves are obtained for the protonic motion within the Nsngbnd;Hmiddot;middot;middot;N hydrogen bond in a chargehyphen;transfer excited state, and in ground states of the cation and anion of the guaninemdash;cytosine base pair, using approximate SCF wavefunctions obtained by the authors in an earlier study. For these states and the ground state, estimates are made of the tunneling rate and equilibrium between the two proton positions of minimum energy.