QUANTUM CALCULATIONS OF MOLECULAR PROPERTIES
By Tyler Rottiger and Kameron Fiedler

Introduction (1, 4)
Molecular geometries, molecular orbital wavefunctions, partial atomic charges, electrostatic potentials, and vibrational frequencies were calculated for hydrogen chloride, ozone, and 2, 2'-chloro biphenyl. In addition to these properties, electronic transition energies were calculated for 2, 2'-chloro biphenyl. All of the properties were calculated using various levels of theory: semi-empirical (AM1 and PM3), and ab initio (6-21G, 6-31G, and DZV). The DZV (Double Zeta Valence) yielded the structural properties for ozone and 2, 2'-chloro biphenyl with the lowest energy expectation values, though there were discrepancies between the data obtained using this level of theoretical calculation and the values reported in the literature. The 6-31G level of theory gave the lowest energy geometry from hydrogen chloride.

Follow these links for results and discussion for each molecule:

HCl, ozone, 2, 2'-chloro biphenyl

 
References

1. Chang, R.; Thoman, J. W. Physical chemistry for the chemical sciences ; University Science Books: (Calif.), 2014 pp 537-539, 600-603

2. Computational Chemistry Comparison and Benchmark Database https://cccbdb.nist.gov/exp2.asp (accessed Mar 4, 2018).

3. Grein, F J. Phys. Chem. A 2002, 106, pp 3823-3827

4. Gutow, J. H.; Chemistry 371 Lab Manual Spring 2018

5. Lide, D. R. CRC Handbook of Chemistry and Physics: a ready-reference book of chemical and physical data ; CRC Press: Boca Raton, Flo, 1994.

6. NIST Chemistry WebBook http://webbook.nist.gov (accessed Mar 4, 2018).