STATE-SPECIFIC DISSOCIATION RATES FOR H2(v, j) + H2(v′, j′)
被引:2
作者:
Mandy, M. E.
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Univ Northern British Columbia, Program Chem, Prince George, BC V2N 4Z9, CanadaUniv Northern British Columbia, Program Chem, Prince George, BC V2N 4Z9, Canada
Mandy, M. E.
[1
]
机构:
[1] Univ Northern British Columbia, Program Chem, Prince George, BC V2N 4Z9, Canada
State-specific rate coefficients for the dissociation of H-2 as the result of collisions with H2 were calculated for all combinations of (nu, j) with an internal energy below 1 eV. Full-dimensional quasiclassical trajectories were calculated using the BMKP2 interaction potential with a minimum of 80,000 trajectories at each translational energy. Additional large batches of trajectories were carried out to calculate the cross sections near the threshold to dissociation to attain the desired precision of the rate coefficients. A piecewise linear excitation function was used to calculate the rate coefficient between 100 and 100,000 K. The resulting state-specific rate coefficients,., were parametrized as a function of temperature over the range 600-10,000 K using: log(10) gamma(t) = a + bz + cz(2) - d(1/t - 1) where t = T/4500 K and z = log(10) t. The values of the resulting rate coefficients were sensitive to the internal energy of both molecules, with initial vibrational energy having a slightly greater effect than rotational energy. This effect diminished as temperature increased.
机构:
Penn State Univ, Dept Phys, Reading, PA 19610 USAPenn State Univ, Dept Phys, Reading, PA 19610 USA
Bohr, Alex
;
Paolini, Stephen
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Penn State Univ, Dept Phys, Reading, PA 19610 USAPenn State Univ, Dept Phys, Reading, PA 19610 USA
Paolini, Stephen
;
Forrey, Robert C.
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Penn State Univ, Dept Phys, Reading, PA 19610 USAPenn State Univ, Dept Phys, Reading, PA 19610 USA
Forrey, Robert C.
;
Balakrishnan, N.
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Univ Nevada, Dept Chem, Las Vegas, NV 89154 USAPenn State Univ, Dept Phys, Reading, PA 19610 USA
Balakrishnan, N.
;
Stancil, P. C.
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Univ Georgia, Dept Phys & Astron, Athens, GA 30602 USA
Univ Georgia, Ctr Simulat Phys, Athens, GA 30602 USAPenn State Univ, Dept Phys, Reading, PA 19610 USA
机构:
Penn State Univ, Dept Phys, Reading, PA 19610 USAPenn State Univ, Dept Phys, Reading, PA 19610 USA
Bohr, Alex
;
Paolini, Stephen
论文数: 0引用数: 0
h-index: 0
机构:
Penn State Univ, Dept Phys, Reading, PA 19610 USAPenn State Univ, Dept Phys, Reading, PA 19610 USA
Paolini, Stephen
;
Forrey, Robert C.
论文数: 0引用数: 0
h-index: 0
机构:
Penn State Univ, Dept Phys, Reading, PA 19610 USAPenn State Univ, Dept Phys, Reading, PA 19610 USA
Forrey, Robert C.
;
Balakrishnan, N.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Nevada, Dept Chem, Las Vegas, NV 89154 USAPenn State Univ, Dept Phys, Reading, PA 19610 USA
Balakrishnan, N.
;
Stancil, P. C.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Georgia, Dept Phys & Astron, Athens, GA 30602 USA
Univ Georgia, Ctr Simulat Phys, Athens, GA 30602 USAPenn State Univ, Dept Phys, Reading, PA 19610 USA