The Animated Bonding of Lithium Hydride

Andy Rintoul and Bonnie Ayers

Table of Contents

  1. Purpose of the Project
  2. Scientific Background
  3. Computational Approach
  4. Results
  5. References

Purpose of the Project

The purpose of the project is to visually represent the bonding of two atoms, and the effect of electronegativity on their behavior.

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Scientific Background

"Electronegativity: A measure of the ability for an atom in a molecule to attract electrons." -Chemistry and Chemical Reactivity





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Computational Approach
MacSpartan Plus Builder MacGamess Clean Data

Perl Program NCSA DataScope NCSA Image 
THE ASSUMPTIONS USED TO MAKE THE CALCULATIONS POSSIBE: 
RESTRICTED HARTREE -FOCK
THE SYMMETRY IS C4V



THE CODE USED IN MACGAMESS

 $CONTRL SCFTYP=RHF $END
 $BASIS GBASIS=STO NGAUSS=6 $END
 $DATA
LiH for plot . . .
CNV      4
Hydrogen      1.0     0.0     0.0      -0.756
Lithium       3.0     0.0     0.0       0.252
 $END
 $GUESS GUESS=MINGUESS $END
 $ELDENS IEDEN=1 WHERE=GRID OUTPUT=PUNCH MORB=2 $END
 $GRID ORIGIN(1)=0,-2,-2 XVEC(1)=0,-2,2 YVEC(1)=0,2,-2 SIZE=0.1 $END

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Results 



ELECTRONEGATIVE CHARGE: LI  0.71  
                        H  -0.71

THE TOTAL ENERGY: -7.9298 HARTREE

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References

Kotz and Treichel. Chemisty And Chemicel Reactivity, Third Edition. Fort Worth: Saunders College Publishing, 1996.

Dept. of Chemistry, NDSU. GAMESS User's Guide. Berkeley, CA: 1989

Hebrank, Andy (A Lowly Intern).

Mike (the creator of Perlvert)

Gotwals, Bob 2 (Computational Chemistry Professor)

McInnis, Cindy (Chemisty Professor at NRCA)

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