title: Excited-state dynamics of trans,trans-1,3,5,7-octatetraene: estimation of decay rate constants of 1(1)B(u) ⇝ 2(1)A(g) and 2(1)A(g) ⇝ 1(1)A(g) internal conversions.
abstract: The general expressions we previously derived for calculating internal conversion rate constants between two adiabatic displaced-distorted-rotated potential energy surfaces, by including all vibratinal modes, are applied to estimate the decay rate constants of 1(1)B(u) ⇝ 2(1)A(g) and 2(1)A(g) ⇝ 1(1)A(g) internal conversions in trans,trans-1,3,5,7-octatetraene molecule. The minimal models with respect to the number and types of vibrational modes are determined for these processes. Our calculations show that in the low temperature limit the 1(1)B(u) ⇝ 2(1)A(g) internal conversion takes place on a 232-290 fs time scale in the condensed phase and 2 ps in the gas phase, whereas 2(1)A(g) ⇝ 1(1)A(g) internal conversion takes place on a 2 μs time scale under the isolated conditions.
authors: Department of Chemistry, Tarbiat Moallem University, 49 Mofateh Avenue, Tehran, Iran. islampour@tmu.ac.ir
authors: Reza
authors: R
authors: Islampour
authors: Mahsasadat
authors: M
authors: Miralinaghi
authors: Azam
authors: A
authors: Khavaninzadeh