Constrained Ozone

Constrained Ozone - map thats for lack of a better word, in...

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Constrained Ozone Unconstrained Ozone Bond Length (Double Bond in Angstroms) 1.946 1.163 Bond Length (Single Bond in Angstroms) 1.452 1.308 Bond Angle (in degrees) 110.08 110.69 Energy (in au’s) -222.923876 -222.98918 The area along the double bond in the constrained ozone is colored red signifying more negative electrostatic potential. This means the more electrons are present in that region as opposed to other regions. In the unconstrained ozone the electrostatic potential map yielded a
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Unformatted text preview: map thats for lack of a better word, in flux. In other words, the charges arent oriented in just the area of the double bond. Rather when I calculated and developed the map the charges are distributed on the two outside atoms and the electrostatic potential is equally distributed. The bond lengths in the in the unconstrained ozone are lower thus yielding a lower energy, as energy tends to decrease with smaller bond length....
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