Subject: How to relate the electric field gradient, surface charge and potential in PCM

From: skpang{at}ctimail.com
Date: Wed, 19 May 2004 00:06:41 +0800 (HKT)

Dear all,

In PCM, q = -(e-1 /4 pi e) E S

How to determine the E(electric field gradient) at surface S? Is it
just calculated by using quantum ab initio methods?

The Hamiltonian H = H0 + V in PCM. How to relate the q (charge) to V
(potential)? Is it determined by Coulomb's law that summation of (q x
other point charge) / d(distance)?

Regards,

Patrick

My e-mail address : skpang{at}ctimail.com