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Journal Articles

Direct and indirect processes in photon-stimulated ion desorption from condensed formamide

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:27.34(Chemistry, Physical)

no abstracts in English

Journal Articles

Direct ab initio molecular dynamics study of the two photodissociation channels of formic acid

Kurosaki, Yuzuru; Yokoyama, Keiichi; Teranishi, Yoshiaki

Chemical Physics, 308(3), p.325 - 334, 2005/01

 Times Cited Count:22 Percentile:60.94(Chemistry, Physical)

A total of $$sim$$ 1200 trajectories have been integrated for the two dissociation channels of formic acid, HCOOH $$rightarrow$$ H$$_{2}$$O + CO (1) and HCOOH $$rightarrow$$ CO$$_{2}$$ + H$$_{2}$$ (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 H$$_{2}$$O geometry in the TS of reaction 1 was predicted to significantly deviate from the equilibrium one, whereas the CO$$_{2}$$ and H$$_{2}$$ 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$$_{2}$$, are both vibrationally and rotationally excited. The calculated relative population of the vibrationally excited CO for the 248 nm photodissociation was consistent with experiment.

Journal Articles

Photodissociation of acetaldehyde, CH$$_{3}$$CHO$$rightarrow$$CH$$_{4}$$+CO: Direct ab initio dynamics study

Kurosaki, Yuzuru; Yokoyama, Keiichi

Journal of Physical Chemistry A, 106(47), p.11415 - 11421, 2002/11

 Times Cited Count:35 Percentile:73.71(Chemistry, Physical)

A total of 100 trajectories for the photodissociation, CH$$_{3}$$CHO $$rightarrow$$ CH$$_{4}$$ + 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$$_{4}$$ 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.)

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