Subject: electric field + H2+

From: "Nguyen Nam Anh" <[email-masked]>
Date: Fri, 14 May 1999 11:01:09 -0400

Dear cclers,

I'm doing very "simple" abinitio calculations on the H2+ molecular system using
g94. A strong electric field has been applied (using Field keyword) which
distorts the original Coulomb potential of the molecule, i.e. a linear
potential is added to the Coulomb one. Thus the molecule's LUMO and HOMO can
interact with continuum states of the linear potential of the electric field to
form resonant states, and electron can tunnel out.

The difficulty is: to generate correct resonant states, we have to provide
basis sets that can support continumm states of the electric field. Standard
Gaussian basis sets centered at the H atoms alone are not sufficient.

My question: Does anyone know of any similar abinitio calculation? Or any basis
set that supports continuum states?

Thank you very much

-- 
Nguyen Nam Anh   Quebec, Canada
E-mail: [email-masked]
WWW: http://promethium.chm.ulaval.ca/~anh/