Criterai Orbital

Table [ 1 ]: Hyperchem, 1D PIB, Experimental and Literature values of λmax nm
Orbital criteria | Dye #1: | Dye #2: | Dye #3: |
3, 3 | Osc. Strength.902λmax nm 429.6 | Osc. Strength .981λmax nm 527.99 | Osc. Strength 1.447λmax nm 574.99 |
6,6 | Osc. Strength .903λmax nm 482.19 | Osc. Strength1.013λmax nm 554.76 | Osc. Strength 1.472λmax nm 638.09 |
9,9 | Osc. Strength .860λmax nm 495.39 | Osc. Strength .949λmax nm 586.25 | Osc.Strength 1.464λmax nm 647.65 |
Ab initio 3, 3 | Osc. Strength 1.757λmax nm 264.43 | | |
Experimental λmax nm | 512 | 600 | 700 |
Literatureλmax nm | 524 | 614 | 707 |
PIB λmax nm | 327.6 | 452.9 | 579.1 |

1. Semi-empirical determination allows us to calculate certain properties of moleculesusing data from experiments as parameters; the Schrödinger equation is not solved using brute force.
2. In an ab initio calculation, no outside data is used thecomputer calculates everything, i.e. the Schrodinger equation is fully solved.
3. The semi-emperical determination with an orbital criteria 9,9 gives the mostaccurate wavelength, because the active space is increased and more transitions form HOMO orbitals to LUMO orbitals occur.
4. The pib model gives onlyapproximations based on the assumption that nitrogen acts as the walls of the box making it possible for the electrons not to feel potential energy , hyperchem alsouses acceptable wave functions that are not the exact wave functions which give us only good and acceptable approximations of a particle’s quantitative properties