From owner-chemistry: at :ccl.net Fri Feb 10 13:34:01 2006
From: "Anselm HC Horn anselm.horn]*[chemie.uni-erlangen.de" <owner-chemistry=server.ccl.net>
To: CCL
Subject: CCL: Visualization of quadrupole moments
Message-Id: <-30846-060210105144-12608-EOmCd4/Go49WtPKkjDkfvQ=server.ccl.net>
X-Original-From: "Anselm HC Horn" <anselm.horn:-:chemie.uni-erlangen.de>


Sent to CCL by: "Anselm HC Horn" [anselm.horn_._chemie.uni-erlangen.de]
Dear all,

I wonder whether there is a way to easily visualize arbitrary quadrupole moments.

For dipoles (x,y,z component) a simple arrow (vector) is sufficient, as used in many visualization programs. However, quadrupole moments consist of a traceless symmetrical 3x3 matrix, so there are six different values (Qxx, Qyy, Qzz, Qxy, Qxz, Qyz).

In textbooks quadrupole moments of planar molecules are often represented by a set of four charges around a center. So, a possible solution could be to extend this set of charges; but this results in a cloud of charges (the size of which could be represented by different sphere radii), that seems unsuited for visualization.

Any hints and ideas are welcome!

Best regards,

Anselm Horn
Computer Chemie Centrum
Friedrich-Alexander-Universiaet Erlangen-Nuernberg