From pang@iris.chem.cuhk.edu.hk  Sat Jan 31 01:08:51 1998
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Date: Sat, 31 Jan 1998 13:57:44 +0800 (HKT)
From: Pang Siu Kwong <pang@iris.chem.cuhk.edu.hk>
To: chemistry@www.ccl.net
Subject: great deviation of calculated polarizability from observed polarizability
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Hello!  Is there any difference between the polarizability calculated by 
MP2 and DFT(BP86), and observed polarizability from databook?  
For example, the Gaussian 94 and basis set is 6-311G(d,P) are used, and the 
polarizability of water molecule calculated by MP2 and DFT(BP86) are :

MP2 
alpha(XX) = 3.994 bohr^3
alpha(YY) = 7.498 bohr^3
alpha(ZZ) = 5.704 bohr^3
static polarizability = 5.732 bohr^3 (8.5E-31 m^3)

DFT(BP86)
alpha(XX) = 4.168 bohr^3
alpha(YY) = 7.789 bohr^3
alpha(ZZ) = 6.021 bohr^3
static polarizability = 5.999 bohr^3 (8.9E-31 m^3)

Geometry (CRC Handbook)
bond length OH = 0.958
bond angle HOH = 104.45

Observed polarizability of water = 1.48E-24 cm^3, 1.48E-30 m^3 (P.W. Atkins, 
Table of data in Physical Chemistry, 3rd edition, Oxford University Press)

Why there is a great deviation of calculated polarizability from 
observed polarizability?

Patrick Pang

From norge@karin.fmq.uh.edu.cu  Sat Jan 31 15:08:58 1998
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Date: Sat, 31 Jan 1998 13:13:31 -0500 (CST)
From: Norge Cruz Hernández <norge@karin.fmq.uh.edu.cu>
To: chemistry@www.ccl.net
Subject: About zeolite zsm5.
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Hi,

I am interested to do some calculus of reaction in zeolite zsm5. 
I need the coordinates of the unitary cell of that kind of estructure.
If anyone can help me, I would be very gratefull.

I need the cartesian coordinates.

Best regard
Norge