Subject: Relativistic correction to De of N2.

From: Robert Gdanitz <[email-masked]>
Date: Wed, 21 May 1997 22:02:10 +0200 (MES)

Dear CCLers!
I wonder if anybody who uses a program able to treat relativistic and electron
correlation effects simultaneously can compute for me the relativistic correc-
tion to the dissociation energy of N2. According to the Cowan-Griffin approxi-
mation in 1st order PT it should amount to ~0.1 kcal/mol, however, I have con-
siderable difficulties to get consistent results and accurate literature values
seem not to be available.
The reason for me being interested in that number is that I am presently pre-
paring a paper on calculating the spectroscopic constants of N2 with explicitely
correlated CI methods and it looks as if I am indeed approaching 0.1 kcal/mol 
accuracy.
Regards, Robert
-- 
+-----+  Robert J. Gdanitz                      email: [email-masked]
| GhK |  Gesamthochschule Kassel                Tel.: +(49) 561-804-4120
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