MilliporeSigma
  • Conformer-resolved quantum dynamics study of the photodissociation of 3-pyrroline.

Conformer-resolved quantum dynamics study of the photodissociation of 3-pyrroline.

The journal of physical chemistry. A (2014-09-16)
S P Neville, G A Worth
ABSTRACT

A model Hamiltonian based on the vibronic coupling model is developed to describe the excited state dynamics of 3-pyrroline. With the use of the method of improved relaxation in conjunction with the MCTDH wavepacket propagation algorithm, vibrational eigenstates corresponding to both the axial and equatorial conformers of 3-pyrroline are calculated and subsequently used in a conformer-resolved study of the photodissociation of 3-pyrroline following excitation to its S1(3s/πσ*) and S2(3px) states. In analogy with ammonia, the excited state dynamics of both conformers of 3-pyrroline are found to be dominated by the (quasi-) planarization of the molecule in its electronically excited states and predominantly diabatic behavior of dissociation mediated by a conical intersection between the S1 and S0 states.

MATERIALS
Product Number
Brand
Product Description

Sigma-Aldrich
3-Pyrroline, 95%