𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The quantum dynamics of H + H2(ν = 1): A coupled states study of cross sections and rate constants

✍ Scribed by George C. Schatz

Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
460 KB
Volume
94
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Integral cross sections and rate constants for H + H2 (v = 1) ~ H 2 (v = 0, 1) + H are calculated using a coupled states solution to the three-dimensional SchrOdinger equation. The results indicale lhat the lage difference bctweer, llleory and experiment for this reaction is not due to the dynamics calculation.

📜 SIMILAR VOLUMES

A coupled states calculation of accurate
A coupled states calculation of accurate quantum rate constants for H + H2
✍ Mitchell C. Colton; George C. Schatz 📂 Article 📅 1986 🏛 John Wiley and Sons 🌐 English ⚖ 647 KB

In this article we present the results of converged quantum reactive scattering calculations of thermal rate constants for H + H2 using the Liu-Siegbahn-Truhlar-Horowitz (LSTH) potential energy surface. These calculations are based on the coupled states (CS) approximation wherein rotational states h

Integral and state-to-state cross sectio
Integral and state-to-state cross sections for the reaction D + H2(νf) → HD(νf) + H: A quantum mechanical study within the infinite order sudden approximation
✍ N. Abusalbi; D.J. Kouri; Y. Shima; M. Baer 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 455 KB

&I lbis paper are presented quantum mechanical I-initial and I-average cross sections and rate constants for the reactions: D + Hz(Ui = 0. 1) -HD(ur = 0. 1) + H. The calculations were done employing the iufiuile order sudden approximation It was found that the I-average total cross sections overlap

Theoretical study on the dynamic propert
Theoretical study on the dynamic properties and state-selected rate constants of the reaction CH(4Σ−)+H2→CH2(3B1)+H
✍ Ruozhuang Liu; Siyu Ma; Zonghe Li 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 577 KB

The reaction path of the reaction CH ( 4X\_ ) + HI+CH2 ('B I ) + H has been traced by Fukui's theory of intrinsic reaction coordinate using an ab initio MO method with the gradient technique. Furthermore, the dynamical properties along the reaction path and CVT rate constants with correction of tunn

Quantum-mechanical dynamics and quasicla
Quantum-mechanical dynamics and quasiclassical trajectories for comparison to stimulated Raman pumping measurements of the high-energy state-to-state reaction dynamics of D+H2(ν=j=1)→HD(ν′=1,j′)+H
✍ Normand C. Blais; Meishan Zhao; Donald G. Truhlar; David W. Schwenke; Donald J. 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 709 KB

The state-to-state cross sections for D t Hz(u= 1, j= 1 )+HD(u'= I, j' =O-13) +H are calculated at the (very high) total energy 1.8 eV both by quasiclassical trajectories and by a well-converged quantum dynamical variational calculation on the most accurate available potential energy surface. Result