Ab initio mo studies on the photodissociation of c2h2 from the s-1((1)a(u)) state .2. mechanism involving triplet states
Q. Cui, and K. Morokuma. Chem. Phys. Lett., 272 (5-6):
319--327(1997)
Abstract
Ab initio calculations at the EOM-CCSD and CASSCF-CASPT2 level have been carried out for low lying triplet states of C2H2. Minima on the seam of crossing and dissociation transition states have been found. At a photon energy slightly above the H + C2H(X (2) Sigma) asymptote, we propose the following pathway for photodissociation from the S-1 state; C2H2 first hops to T- 3 upon symmetric H-C-C bending and torsion, then adiabatically travels onto T-2 along asymmetric H-C-C bending and finally hops to T-1 to dissociate to H + C2H(X (2) Sigma). The proposed mechanism and the reverse barrier height on T-1 are consistent with recent experimental observations. (C) 1997 Elsevier Science B.V.
%0 Journal Article
%1 hlwoodcock:Q.1997a-a
%A Cui, Q.
%A Morokuma, K.
%D 1997
%J Chem. Phys. Lett.
%K atoms basis sets acetylene bibtex-import molecular calculations
%N 5-6
%P 319--327
%T Ab initio mo studies on the photodissociation of c2h2 from the s-1((1)a(u)) state .2. mechanism involving triplet states
%V 272
%X Ab initio calculations at the EOM-CCSD and CASSCF-CASPT2 level have been carried out for low lying triplet states of C2H2. Minima on the seam of crossing and dissociation transition states have been found. At a photon energy slightly above the H + C2H(X (2) Sigma) asymptote, we propose the following pathway for photodissociation from the S-1 state; C2H2 first hops to T- 3 upon symmetric H-C-C bending and torsion, then adiabatically travels onto T-2 along asymmetric H-C-C bending and finally hops to T-1 to dissociate to H + C2H(X (2) Sigma). The proposed mechanism and the reverse barrier height on T-1 are consistent with recent experimental observations. (C) 1997 Elsevier Science B.V.
@article{hlwoodcock:Q.1997a-a,
abstract = {Ab initio calculations at the EOM-CCSD and CASSCF-CASPT2 level have been carried out for low lying triplet states of C2H2. Minima on the seam of crossing and dissociation transition states have been found. At a photon energy slightly above the H + C2H(X (2) Sigma) asymptote, we propose the following pathway for photodissociation from the S-1 state; C2H2 first hops to T- 3 upon symmetric H-C-C bending and torsion, then adiabatically travels onto T-2 along asymmetric H-C-C bending and finally hops to T-1 to dissociate to H + C2H(X (2) Sigma). The proposed mechanism and the reverse barrier height on T-1 are consistent with recent experimental observations. (C) 1997 Elsevier Science B.V.},
added-at = {2006-06-16T05:03:46.000+0200},
author = {Cui, Q. and Morokuma, K.},
biburl = {https://www.bibsonomy.org/bibtex/223fae42fe0f3b0c177ff514207c42034/hlwoodcock},
citeulike-article-id = {569397},
comment = {XJ877 CHEM PHYS LETT},
interhash = {2381c022197618d969a13cb81b0d10e8},
intrahash = {23fae42fe0f3b0c177ff514207c42034},
journal = {Chem. Phys. Lett.},
keywords = {atoms basis sets acetylene bibtex-import molecular calculations},
number = {5-6},
pages = {319--327},
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 .2. mechanism involving triplet states},
volume = 272,
year = 1997
}