%0 Journal Article %1 hlwoodcock:Q.1996a-a %A Cui, Q. %A Morokuma, K. %A Stanton, J. F. %D 1996 %J Chem. Phys. Lett. %K atoms states basis a1au spectroscopy acetylene electronic predissociation sets energy bibtex-import molecular calculations %N 1-2 %P 46--53 %T Ab initio mo studies on the photodissociation of c2h2 from the s-1((1)a(u)) state. non-adiabatic effects and s-t interaction %V 263 %X Ab initio MO calculations at the EOM-CCSD and CASSCF level have been carried out for several low lying electronic slates of C2H2. Many minima on the seam of crossing and transition slates are located. For photodissociation from the S-1 state, a non- adiabatic path involving a S-1-->S-2 transition followed by a S-2-->S-0 crossing which produces mainly C2H(X(2) Sigma(+)) is preferred at low energy to the S-1 adiabatic path producing mainly C2H(A(2) Pi)), in agreement with experimental propensity. A minimum on the seam of crossing between S-1 and T-3 is found. T-3 may be a strong perturbing state in the ZAC spectrum of S-1.

@article{hlwoodcock:Q.1996a-a, abstract = {Ab initio MO calculations at the EOM-CCSD and CASSCF level have been carried out for several low lying electronic slates of C2H2. Many minima on the seam of crossing and transition slates are located. For photodissociation from the S-1 state, a non- adiabatic path involving a S-1-->S-2 transition followed by a S-2-->S-0 crossing which produces mainly C2H(X(2) Sigma(+)) is preferred at low energy to the S-1 adiabatic path producing mainly C2H(A(2) Pi)), in agreement with experimental propensity. A minimum on the seam of crossing between S-1 and T-3 is found. T-3 may be a strong perturbing state in the ZAC spectrum of S-1.}, added-at = {2006-06-16T05:03:46.000+0200}, author = {Cui, Q. and Morokuma, K. and Stanton, J. F.}, biburl = {https://www.bibsonomy.org/bibtex/263ef90c8dd72e9df55d1406648ba0a71/hlwoodcock}, citeulike-article-id = {569396}, comment = {VW244 CHEM PHYS LETT}, interhash = {8e2c152289d04c78763271cbe912f281}, intrahash = {63ef90c8dd72e9df55d1406648ba0a71}, journal = {Chem. Phys. Lett.}, keywords = {atoms states basis a1au spectroscopy acetylene electronic predissociation sets energy bibtex-import molecular calculations}, number = {1-2}, pages = {46--53}, priority = {2}, timestamp = {2006-06-16T05:03:46.000+0200}, title = {Ab initio mo studies on the photodissociation of c2h2 from the s-1((1)a(u)) state. non-adiabatic effects and s-t interaction}, volume = 263, year = 1996 }