Jump to main content
Jump to site search

Issue 1, 2003
Previous Article Next Article

Ultrafast non-adiabatic laser-induced photodissociation dynamics of CpMn(CO)3. An ab initio quantum chemical and dynamical study

Author affiliations

Abstract

The ultrafast laser driven dynamics of CpMn(CO)3, so-called cymantrene, have been investigated by wavepacket propagations on adiabatic coupled CASSCF/MR-CCI potential energy curves calculated for the electronic ground and low-lying metal-centered (MC) excited 1A′ and 1A″ states as a function of one Mn–CO bond elongation. The main features of the absorption spectrum as well as the electronic states populations are investigated by the time-dependent approach including numerical non-adiabatic couplings. The photo-induced simulations use selected laser pulse parameters close to the experimental ones (Daniel et al., Chem. Phys., 2001, 267, 247), where the frequencies correspond to the four main resonant Franck-Condon transitions which can prepare either the parent neutral molecule [CpMn(CO)3]* or the first photofragment [CpMn(CO)2]*.

Back to tab navigation

Publication details

The article was received on 08 Aug 2002, accepted on 05 Nov 2002 and first published on 20 Nov 2002


Article type: Paper
DOI: 10.1039/B207765E
Citation: Phys. Chem. Chem. Phys., 2003,5, 87-96
  •   Request permissions

    Ultrafast non-adiabatic laser-induced photodissociation dynamics of CpMn(CO)3. An ab initio quantum chemical and dynamical study

    J. Full, C. Daniel and L. González, Phys. Chem. Chem. Phys., 2003, 5, 87
    DOI: 10.1039/B207765E

Search articles by author

Spotlight

Advertisements