Radau-Jacobi vectors in .
Reference potential at and 180°. Counterspacing is . Grid points used for drawing the contour surface are the same as those used for quantum dynamics calculations.
CRPs for molecular dissociation and two isomerization reactions. Lines with open circles, filled circles, and open squares are for , , and channels, respectively. TST results for the three channels are denoted by solid, dashed, and dashed-dotted lines, respectively. Triangle denotes CRP estimated for radical dissociation.
Fourier spectra for the filtered state. Solid line is for source wave packet. Dashed lines correspond to 81.4, 83.9, 86.4, 88.9, 91.4, and from left to right.
Time propagation of wave packet projected onto space. Unit of and is bohr.
Kinetic energies for , , and are denoted by solid, dashed, and dotted lines, respectively.
Kinetic energy for bending modes.
Time dependent population ratio of HCOH.
Energy resolved populations of HCOH as the function of time. Solid, dashed, and dotted lines in (a) are for 81.4, 83.9, and and in (b) for 88.9, 91.4, and , respectively.
Flux ratios of radical dissociation to total dissociation. Solid, dashed, and dotted lines are for 88.9, 91.4, and , respectively.
Geometric values in Radau-Jacobi coordinates and energies. Units of vector lengths and angles are bohr and degree, respectively. Energy is in kcal/mol. Symbols , , and refer to , trans-, and cis-HCOH. , , and denote the transition states for , , and , respectively. and correspond to molecular and radical dissociation products, respectively. Values in parentheses include the zero point energy correction.
Energies of vibrational levels at . Energy is in .
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