@article{oai:sucra.repo.nii.ac.jp:00012973,
 author = {Takahashi, Kenta and 高柳, 敏幸},
 issue = {1-3},
 journal = {JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM},
 month = {},
 note = {http://www.sciencedirect.com/science/journal/01661280 | http://www.sciencedirect.com/science/journal/01661280, The production mechanism and dynamics of the HNC molecule from the radical-radical CH + NH reaction on the lowest doublet potential energy surface has been theoretically studied using electronic structure calculations. We have applied a direct dynamics simulation technique at the B3LYP/6-311++G(d,p) level of theory. The accuracy of the B3LYP-level potential energy surface was systematically confirmed from the comparison to more accurate MRCI-level and CCSD(T)-level calculations. More than 250 classical trajectories were integrated and we have found that the CH + NH reaction somewhat favors the HNC + H production channel over the HCN + H production despite that the energy level of HCN + H is lower than that of HNC + H. Detailed reaction mechanisms will be discussed on the basis of the trajectory results. (C) 2007 Elsevier B.V. All rights reserved., text, application/pdf},
 pages = {153--160},
 title = {Production of HNC from the CH(X-2 Pi) + NH(X-3 Sigma(-)) reaction: Direct dynamics study},
 volume = {817},
 year = {2007},
 yomi = {タカヤナギ, トシユキ}
}