Modeling HCN.

From: Boyang Wang (pkuwangboyang_at_yahoo.com.cn)
Date: Wed Feb 08 2006 - 18:47:14 CST

Hi all.
 
 I guess one option would be that I model this three atom molecule by a two atom molecule with one bond, as the carbon atom in the middle of H and N is almost not charged from DFT calculation.
 
 In this way, I don't have to worry about the angle.
 
 Thanks.
 
 Boyang.
 

Boyang Wang,
Email - bwang9_at_uic.edu
Major - Phys. Chem.
dept Chemistry,
Univ Illinois, Chicago,
60607 IL US.
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