Subject: UNIT CONVERSION (H-->Joules etc)

From: "E. Lewars" <[email-masked]>
Date: Thu, 7 Dec 1995 11:54:19 -0500 (EST)

In response to A. J. Turner's query:
The really useful conversion factor for Hartrees is 
H/particle --> kJ/mol, not "H --> J"); thus delta from an ab initio calc
[delta E from an ab initio calc] can be converted into the familiar
delta kJ/mol:   H/particle --> kJ/mol, mult. by 2625.500
The conv factors for calories and Bohrs are
cal --> J, mult by 4.1840
B --> A,   mult by 0.529 177
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Errol Lewars
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