Dichlorine

Dichlorine Quantum Calculations

All of the live displays on this page were created using the best optimized geometry. The best found geometry optimization was at the ab initio theory level of 6-31G.

Dichlorine has doubly degenerate HOMO orbitals. Both MO16 and MO17 show the same energy of -0.4711a.u.
The button below shows one of the HOMO orbitals for dichlorine.

MO16 is 90 degrees off of MO17.
The button below shows the second HOMO orbital for dichlorine.

The LUMO orbital of dichlorine is found at an energy of -0.0357a.u.
Clicking the button below will show a live display of the LUMO orbital.

Below is a table of molecular orbitals showing the shell number, occupancy, and bonding status. The table is set up similarly to an energy level diagram.

	4s orbital - unoccupied bonding
	3p orbital - unoccupied LUMO anti-bonding
	3p orbital - occupied HOMO anti-bonding Major Contributor
	3p orbital - occupied bonding Major Contributor
	3p orbital - occupied anti-bonding Major Contributor
	3p orbital - occupied bonding Major Contributor
	3p orbital - occupied bonding Major Contributor
	3s orbital - occupied anti-bonding
	3s orbital - occupied bonding
	2p orbital - occupied bonding
	2p orbital - occupied bonding
	2p orbital - occupied anti-bonding
	2p orbital - occupied anti-bonding
	2p orbital - occupied anti-bonding
	2p orbital - occupied bonding
	2s orbital - occupied anti-bonding
	2s orbital - occupied bonding
	1s orbital - occupied bonding
	1s orbital - occupied anti-bonding

Clicking on the Bond Length button below will show a live display of the dichlorine bond length. The units are angstroms.

The bond length was the major factor in choosing the best basis set. 6-31G was chosen due to the bond length being closest to the theoretical value of 1.988 Å.¹ The error in the bond length according to the theoretical value was about 8.7%.

The potential energy of bond stretching for the 6-31G basis set was found to be the lowest, which also aided in the selection of the best basis set.

The button below shows a live display of the dichlorine molecule in its most optimal basis set of 6-31G.

A plot of the potential energy of bond stretching at different levels of theory can be seen below.⁷
PEBL

The potential energies of the basis sets go from: 6-31G > DZV > 6-21G

DZV is the largest of the three basis sets, but in this instance, the largest basis set does not give the lowest potential energy. The lowest potential energy is desired. 6-21G is the smallest basis set. In this instance, it shows the highest potential energy. The smallest basis set might overestimate due to inadequate contributions.

The vibrational frequency of the molecule was found using the DZV basis set. The value of the vibrational frequency was found to be 516.80cm^-1.

Dichlorine has no dipole because it is a homonuclear diatomic molecule.

Dichlorine will not have partial charges because it is a homonuclear molecule.

There will be no electrostatic potential because the electrons in this diatomic molecule are evenly distributed.

References

Based on template by A. Herráez as modified by J. Gutow

Page skeleton and JavaScript generated by export to web function using Jmol 12.2.34 2012-08-09 20:37 on Feb 26, 2013.

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