Modeling Excited States

molecules
videos & enlarged images
cvd images

TEXT DISCUSSION

active space for π→π* transition
active space for bond breaking
MOs in benzene
normalized radial probability distributions for hydrogen atom
vibration states and excited state transitions

EXAMPLE 8.1: BENZENE EXCITATION ENERGIES

benzene

EXAMPLE 8.2: DYES FOR SOLAR CELLS

DSSC device dye
HOMO & LUMO for model DSSC dye

EXAMPLE 8.3: EXCITED STATES OF V(H₂O)₆

hexaaquavanadium
electron density differences in hexaaquavanadium (II) dication
NTOs in hexaaquavanadium (II) dication

EXAMPLE 8.4: TITANIUM OXIDE EXCITED STATES

titanium oxide

EXAMPLE 8.5: PLUMERICIN ECD

plumericin
plumericin ECD

EXAMPLE 8.6: DMABN EXCITED STATE GEOMETRY

DMABN
DMABN MOs: gas phase

EXERCISE 8.1: MODELING DYES FOR SOLAR CELLS

DSSC device dye
electron density difference: plotted and mapped isosurfaces
MOs for first excited state

EXERCISE 8.2: EXCITED STATES OF VANADIUM-WATER COMPLEXES

hexaaquavanadium

EXERCISE 8.3: HIGH ACCURACY EXCITED STATES: TITANIUM OXIDE

titanium oxide
titanium oxide excited states

EXERCISE 8.4: ECD RESULTS ANALYZED IN CONJUNCTION WITH VCD AND OR

plumericin

EXERCISE 8.5: DMABM EXCITED STATE GEOMETRY IN SOLUTION

DMABN (dimethylamino-benzonitrile)
DMABN MOs: solution

EXERCISE 8.6: MODELING FLUORESCENCE OF NANOFIBERS

quaterphenyl
quaterphenyl-4-amine
quaterphenyl-4,4-diamine

ADVANCED EXAMPLE 8.7: FRANCK-CONDON ANALYSIS: A UV ABSORPTION SPECTRUM

diphenylbutadiene (DPB)

ADVANCED EXERCISE 8.7: FRANCK-CONDON ANALYSIS: ACROLEIN

acrolein
acrolein MOs
MOs of DBP

ADVANCED EXERCISE 8.8: ABSORPTION SPECTRUM OF ANOTHER DIPHENYL COMPOUND

diphenyloctatraene (DPO)

ADVANCED EXAMPLE 8.8: STUDYING FLUORESCENCE IN COUMARIN 153

coumarin 153

ADVANCED EXERCISE 8.9: ACETALDEHYDE ABSORPTION AND EMISSION

acetaldehyde

ADVANCED EXERCISE 8.10: COUMARIN 153 EMISSION IN DMSO

coumarin 153

ADVANCED EXERCISE 8.11: ACTIVE SPACE FOR BENZENE

benzene
active space for benzene

ADVANCED EXAMPLE 8.8: BENZENE CASSCF SINGLE POINT ENERGY CALCULATION

benzene
coumarin 153 MOs

ADVANCED EXERCISE 8.12: CASSCF STUDY OF BENZENE→BENZVALENE

benzene
benzvalene
RASSCF active space
preliminary scan for conical intersection search
structure adjustment for benzvalene optimization
TS joining the conical intersection and benzvalene

ADVANCED EXERCISE 8.13: RASSCF STUDY OF CYCLOPENTADIENE EXCITED STATES

cyclopentadiene