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Ikeura, Hiromi*; Sekiguchi, Tetsuhiro; Baba, Yuji; Imamura, Motoyasu*; Matsubayashi, Nobuyuki*; Shimada, Hiromichi*
Surface Science, 593(1-3), p.303 - 309, 2005/11
Times Cited Count：5 Percentile：26.33(Chemistry, Physical)no abstracts in English
Kurosaki, Yuzuru; Yokoyama, Keiichi; Teranishi, Yoshiaki
Chemical Physics, 308(3), p.325 - 334, 2005/01
Times Cited Count：23 Percentile：60.73(Chemistry, Physical)A total of 
1200 trajectories have been integrated for the two dissociation channels of formic acid, HCOOH 
H
O + CO (1) and HCOOH CO + H (2), which occur with 248 and 193 nm photons, using the direct ab initio molecular dynamics method at the RMP2(full)/cc-pVDZ level of theory. It was found that the percentage of the energy distributed to a relative translational mode in reaction 2 is much larger than that in reaction 1. This is mainly due to the difference in the geometry of transition state (TS); the HO geometry in the TS of reaction 1 was predicted to significantly deviate from the equilibrium one, whereas the CO and H geometries in the TS of reaction 2 were found to be more similar to their equilibrium ones. It was also found that the product diatomic molecules, CO and H, are both vibrationally and rotationally excited. The calculated relative population of the vibrationally excited CO for the 248 nm photodissociation was consistent with experiment.
CHOCH
+CO: Direct ab initio dynamics studyKurosaki, Yuzuru; Yokoyama, Keiichi
Journal of Physical Chemistry A, 106(47), p.11415 - 11421, 2002/11
Times Cited Count：36 Percentile：73.23(Chemistry, Physical)A total of 100 trajectories for the photodissociation, CHCHO CH + CO, on the S0 potential surface have been calculated using the direct ab initio molecular dynamics method at the RMP2(full)/cc-pVDZ level of theory. The energy distributions for the relative translational energy, the CO internal energy, and the CH internal energy were calculated to be 28, 20, and 51 %, respectively. It was predicted that the product CO is highly rotationally excited but vibrationally almost not excited; on average, the rotational and vibrational quantum numbers were 68.2 and 0.15, respectively, which qualitatively agrees with the recent observation of Gherman et al. (J. Chem. Phys. 2001, 114, 6128.)
; *; *
JAERI-M 7734, 55 Pages, 1978/06
no abstracts in English
