Generalized newton variational principle–ℒ2 amplitude density treatment of the 3‐dimensional quantal reaction F + H2 → HF(vf) + H: Comparison of reaction probabilities and state‐to‐state collisional delay times for zero and nonzero total angular momentum

Chin‐Hui ‐H Yu, Donald J. Kouri, Meishan Zhao, Donald G Truhlar, David W. Schwenke

Research output: Contribution to journalArticlepeer-review

27 Scopus citations

Abstract

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%.

Original languageEnglish (US)
Pages (from-to)45-58
Number of pages14
JournalInternational Journal of Quantum Chemistry
Volume36
Issue number23 S
DOIs
StatePublished - Jan 1 1989

Fingerprint Dive into the research topics of 'Generalized newton variational principle–ℒ<sup>2</sup> amplitude density treatment of the 3‐dimensional quantal reaction F + H<sub>2</sub> → HF(v<sub>f</sub>) + H: Comparison of reaction probabilities and state‐to‐state collisional delay times for zero and nonzero total angular momentum'. Together they form a unique fingerprint.

Cite this