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Levels of Theory Used
We used five different methods for calculating bond length. AM1
and PM3 were the simplest calculations. 6-21G, 6-31G , and
Double Zeta Valence (DZV) used increasingly larger basis sets
and were
ab initio calculations making them
computationally more difficult but theoretically more accurate.
AM1 was the simplest level of theory used.
PM3 was the second highest level of experimental geometry used to calculate bond length.
6-21G was the first
ab initio calculatoin ran.
6-31G was another
ab initio calculation with a larger basis set.
6-21G and 6-31G gave the same bond length which was closest to the literature value of 1.535 angstroms.
DZV was the most computationally intense level of theory used to calculate bond length.
The highest occupied molecular orbital was 11. This is shown as calculated by DZV.
The lowest unoccupied molecular orbital was 12. This is shown as calculated by DZV.
The electrostatic potential represents the potential surface around the
molecule. The red regions are low electrostatic while the blue
regions are the highest electrostatic potential. The animation shown
uses the DZV basis set to show electrostatic potential.
The partial atomic charge of each atom in the molecule is due to
differences in the electronegativity of the atoms. The animation shown
uses the DZV basis set to show electrostatic potential.
Table 1: Valence Level Molecular Orbitals for CS
Type of Bonding
|
Orbital Picture
|
Sigma P Antibonding
|
|
Pi P Antibonding
|
|
Pi P Bonding
|
|
Sigma P
|
|
Sigma S Antibonding
|
|
Sigma S Bonding
|
|
Table 2: Dipole Moments at different levels of theory and their error compared to the literature value
Theory
|
Dipole Best Moment (Debye)
|
Percent Error (%)
|
6-21G
|
1.651772
|
16.6
|
6-31G
|
1.602751
|
19.1
|
DZV
|
1.780875
|
10.1
|
Literature Value: 1.98 Debye
3
The dipole moments increase as the basis set increases in size. The DZV
level of theory yields the closest value to the literature value. Each
level of theory was further improved using diffuse calculations
Key:
6-21G
6-31G
DZV
Graph 1. Potential Energy vs Bond Length for the three
ab initio levels of theory
The results shown in the graph make sense. The most complex level of theory, DZV, gave the lowest energy.
You may look at any of these intermediate views again by clicking on the appropriate button.
Based on template by A. Herráez as modified by J. Gutow
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