Quantum Calculations of Hydrogen Chloride's Molecular Properties
Base Set
|
Bond Length (nm)
|
Dipole
(Debye)
|
Energy
(Hartree)
|
Absorption Frequency (1/cm)
|
AM1
|
0.128
|
1.383973
|
-14.2652
|
-------------
|
PM3
|
0.127
|
1.379246
|
-12.2254
|
-------------
|
6-21G
|
0.129
|
1.87323
|
-460.0253
|
71241.49
|
6-31G
|
0.128
|
1.468739
|
-460.0562
|
67252.95
|
DZV
|
0.131
|
1.897531
|
-460.0283
|
69409.16
|
Literature
|
0.127
|
1.08
|
------------
|
------------ |
Listed below are are the optimized geometries of hydrogen chloride calculated using MOPAC and
ad initio theories and several base sets including AM, PM3, 6-21G, 6-31G, and DZV.
Ad intio 6-31G determined to have the gratest dissociation energy of -460.0562 Hartrees at internuclear radii of 0.128 nm.
Using the unrestricted Hartree-Fock
method and the optimized geometry with the greatest dissociated energy
(6-31G) the highest occupied molecular orbitals and the lowest
unoccupied molecular orbitals were calculated.
The HOMO diagram shows the highest electron density to be primarily centered at the chlorine atom with P
z orientation. This can be explained because of chlorine's high electronegitivity.
The LUMO diagram shows the lowest
electron densities being located along the opposite ends of HCl with a
slightly higher density at the chlorine's end.
The electrostatic diagram shows a high electrostatic
potential centered around the chlorine atom and a low potential energy
entered at far end of the hydrogen atom. Slightly left of the hydrogen
atom's center there appears to be a region of zero net
potential portrayed as
green.
According to the the rule of thumb for
calculating degrees of vibrational freedom, HCl's optimized geometry was
determined to possess only one vibration (stretching). This frequency
was determined to be 2995.47 vibrations per second.
The partial atomic charges of HCl are determined through the electron
distribution throughout the molecule. The partial charges at each atom
equal but opposite in sign. For a molecule such as HCl the are fairly
simple but for molecules such as 2,2'-chloro biphenyl the partial
charges vary significantly throughout the molecule due to the effect of
nearby partial charges.
Based on template by A. Herráez as modified by J. Gutow
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