Quantum mechanics

Algorithm

Materials science

Atomic physics

Computer science

Transition dipole moment

Physics

Dipole

Computational chemistry

Bond dipole moment

Moment (physics)

Excited state

Chemistry

State (computer science)

The Journal of Chemical Physics

We have measured the second and third order hyperpolarizabilities of the three nitroaniline isomers and of two related molecules. For some isomers the intramolecular charge transfer is found to cause a very large enhancement of the second order polarizabilities. We present a theory relating this contribution to the first excited state of energy, oscillator strength, and dipole moment of the molecules. Experimental results are accounted for with an excellent accuracy.

Hyperpolarizabilities of the nitroanilines and their relations to the excited state dipole moment