From chemistry-request@server.ccl.net Sat Jan 22 15:27:24 2000 Received: from dep.chem.rug.nl (dep.chem.rug.nl [129.125.7.81]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA30107 for ; Sat, 22 Jan 2000 15:27:24 -0500 Received: from [129.125.32.62] (dialbiol02.fwn.rug.nl [129.125.32.62]) by dep.chem.rug.nl (8.9.3/8.9.3/Debian/GNU) with ESMTP id UAA02592 for ; Sat, 22 Jan 2000 20:22:10 +0100 X-Sender: swart@hydra.chem.rug.nl Message-Id: In-Reply-To: <3.0.6.32.20000121165407.0095a810@pop.cee.mtu.edu> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Sat, 22 Jan 2000 20:25:00 +0200 To: CHEMISTRY@ccl.net From: Marcel Swart Subject: Re: CCL:polarizability >Hi all >Can anyone point me out " what's the unit of polarizability that is >obtained from frequency calculation?"? I try to find from the manual but I >didn't see they have explained about the unit. It tell you about the >polarizability tensors. I don't know how to relate to the typical unit of >polarizability such as 10^-24 cm^3. >Thanks >sompop Dear sompop, I don't know which program you use (Gaussian/ADF/HONDO/MOPAC), but there are a few common units with regards to polarizability: those regarding polarizability volumes (Atkins - Molecular Quantum Mechanics) - atomic units (i.e. Bohr^3) - Angstroms^3 -10^-24 cm^3 The second and last are equal, the first (most common !!!) is 6.748333 times ([ 1/0.52917725^3 ]) the other value. For more information I refer you again to Atkins - MQM. Best wishes, Marcel ============================================================== Marcel Swart University of Groningen Chemistry Department E-mail : m.swart@chem.rug.nl ==============================================================