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.
%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
}