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CHO
CH+HCO; Direct ab initio molecular dynamics studyKurosaki, Yuzuru; Yokoyama, Keiichi
Chemical Physics Letters, 371(5-6), p.568 - 575, 2003/04
Times Cited Count：31 Percentile：67.96(Chemistry, Physical)A total of 400 trajectories for the photodissociation, CHCHOCH+HCO, on the T
potential surface have been calculated using the direct ab initio molecular dynamics method at the UB3LYP/cc-pVDZ level of theory. It was predicted that the product CH is neither vibrationally nor rotationally excited and HCO is vibrationally not excited but rotationally excited. The averaged HCO rotational energy was calculated to be 1.1 kcal/mol, which is 15.1 % of the available energy, 7.3 kcal/mol. The present result agrees with experiment within just a few percent of the observed data.
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：37 Percentile：72.57(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 84-224, 69 Pages, 1985/01
no abstracts in English
; ; Sugiura, Toshio
Radiation Physics and Chemistry, 24(5-6), p.567 - 580, 1984/00
no abstracts in English
