TY - JOUR

T1 - Generalized newton variational principle–ℒ2 amplitude density treatment of the 3‐dimensional quantal reaction F + H2 → HF(vf) + H

T2 - Comparison of reaction probabilities and state‐to‐state collisional delay times for zero and nonzero total angular momentum

AU - Yu, Chin‐Hui ‐H

AU - Kouri, Donald J.

AU - Zhao, Meishan

AU - Truhlar, Donald G

AU - Schwenke, David W.

PY - 1989/1/1

Y1 - 1989/1/1

N2 - Quantal 3‐D reactive scattering calculations for the F + H2 → HF (vf) + H reaction, with nonzero as well as zero total angular momentum, J = 0, 1, and 2, and a realistic potential surface, are reported. The generalized Newton variational principle with an ℒ2 expansion of the reactive complex amplitude density is used for the calculations. The results provide an opportunity to study whether the trends in reaction probabilities observed in earlier, converged F + H2 quantal 3‐D reactive scattering results for zero total angular momentum also hold for J > 0. Reaction probabilities and delay times are reported for J = 0 and 1 for a fine grid of energies over the experimental energy range, and converged reaction probabilities are also reported for J = 2. Reaction probabilities greater than 0.001 are stable to 1%.

AB - Quantal 3‐D reactive scattering calculations for the F + H2 → HF (vf) + H reaction, with nonzero as well as zero total angular momentum, J = 0, 1, and 2, and a realistic potential surface, are reported. The generalized Newton variational principle with an ℒ2 expansion of the reactive complex amplitude density is used for the calculations. The results provide an opportunity to study whether the trends in reaction probabilities observed in earlier, converged F + H2 quantal 3‐D reactive scattering results for zero total angular momentum also hold for J > 0. Reaction probabilities and delay times are reported for J = 0 and 1 for a fine grid of energies over the experimental energy range, and converged reaction probabilities are also reported for J = 2. Reaction probabilities greater than 0.001 are stable to 1%.

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U2 - 10.1002/qua.560360808

DO - 10.1002/qua.560360808

M3 - Article

AN - SCOPUS:84951889445

VL - 36

SP - 45

EP - 58

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 23 S

ER -