Single points  Opt, Freq  Single points

1. Single points Opt, Freq  Single points

3. Basis set • HF/3-21G • HF/6-31G(d) • HF/6-31G(d,p) • HF/6-311++G(3df,2p) Collecttheelectronicenergies

4. Correlation Methods • HF/3-21G • MP2/3-21G • MP3/3-21G • MP4/3-21G • QCISD/3-21G • QCISD(T)/3-21G Collecttheelectronicenergiesfrom output files.

5. Opt C2H5OH design • Gaussview • Gaussian Gaussview HF/6-31G(d) Comparision energy from Single point calcs. with optimised electronic energy

6. Frequency

7. Absorption • vertical (or Frank-Condon) excitation • 0 - 0’ (or adiabatic) excitation UV-VIS IR

8. Translations (a) and rotations (b) of H2O. The normal vibrations of the H2O molecule. The fundamental frequencies of the three modes of motions are denoted as ,  (symm

9. In general, the 3n-6 vibrational modes can be subdivided into three types of deformations: stretch, bend and torsion (see for example Figures 1.6 and 1.11). The approximate potential energy functions associated with these three types of modes of motion are shown, again schematically, Three types of potentials associated with three types of internal modes of motion. The energy requirement is the greatest for the stretch and the smallest for the torsion. Therefore, these three types fall into three different frequency ranges, even though there is some overlap Overlapping frequency ranges for stretching, bending and torsional modes of vibration.

10. Six fundamental vibrations of formaldehyde.

11. Characteristic stretching and bending frequencies of the most frequently occurring functional groups are shown in Table 13.3. The torsional frequencies (included in Table 13.3) are usually below 100cm-1.

12. Design of the Transition State • C2H5OH

13. Frequencies of TS

14. Energy difference • ETS – Eeq

15. Reaction enthalpy • Products: H2O and C2H4

16. Conformation analysis