%0 Journal Article %1 hlwoodcock:K.1998-a %A Morokuma, K. %A Cui, Q. %A Liu, Z. W. %D 1998 %J Faraday Discussions %K photodissociation mechanism n-h theory nonadiabatic transition-state theoretical reaction-path constants chemistry molecular-dynamics unimolecular reactions bibtex-import treatment rate %N 110 %P 71--89 %T Potential-energy surfaces and their dynamic implications %X Accurate density functional and ab initio calculations have been performed to study the potential-energy surfaces (PESs) and their implications for kinetics and dynamics of: (1) the spin-forbidden reaction CH((2)Pi) + N-2 --> HCN + N(S-4); PES characteristics are calculated and used to evaluate the overall rate using non-adiabatic transition-state theory. (2) Gasphase ion-molecule reactions: C2H2+ NH3; PESs are calculated and the mechanism of efficient charge transfer and proton transfer competing with stable complex formation is discussed. C2H2++CH4; the mode-enhancement effect has been elucidated in terms of the new transition state and by direct trajectory calculations.

@article{hlwoodcock:K.1998-a, abstract = {Accurate density functional and ab initio calculations have been performed to study the potential-energy surfaces (PESs) and their implications for kinetics and dynamics of: (1) the spin-forbidden reaction CH((2)Pi) + N-2 --> HCN + N(S-4); PES characteristics are calculated and used to evaluate the overall rate using non-adiabatic transition-state theory. (2) Gasphase ion-molecule reactions: C2H2+ NH3; PESs are calculated and the mechanism of efficient charge transfer and proton transfer competing with stable complex formation is discussed. C2H2++CH4; the mode-enhancement effect has been elucidated in terms of the new transition state and by direct trajectory calculations.}, added-at = {2006-06-16T05:03:46.000+0200}, author = {Morokuma, K. and Cui, Q. and Liu, Z. W.}, biburl = {https://www.bibsonomy.org/bibtex/211add4c0d975fe3bd92d5bfdadf2a4e9/hlwoodcock}, citeulike-article-id = {569380}, comment = {148EP FARADAY DISCUSS}, interhash = {1ecb009e6f5af691aea099d89cebc7df}, intrahash = {11add4c0d975fe3bd92d5bfdadf2a4e9}, journal = {Faraday Discussions}, keywords = {photodissociation mechanism n-h theory nonadiabatic transition-state theoretical reaction-path constants chemistry molecular-dynamics unimolecular reactions bibtex-import treatment rate}, number = 110, pages = {71--89}, priority = {2}, timestamp = {2006-06-16T05:03:46.000+0200}, title = {Potential-energy surfaces and their dynamic implications}, year = 1998 }