A possible transition state for the H2 + D2 exchange reaction
نویسندگان
چکیده
منابع مشابه
A POSSIBLE TRANSITION STATE FOR THE Hz + D2 EXCHANGE REACTION
A considerable efforr has been devoted to ab initio theoretical studies Cl-161 * of the H4 potential surface in order to locate a structure that might correspond to the transition state for the four-center exchange reaction H, + D2 + 2HD and to characterize the long-range intermolecular interaction. To date a satisfactory structure for the transition state has not been located. Various shock-tu...
متن کاملCumulative reaction probabilities and transition state properties: a study of the H+ + H2 and H+ + D2 proton exchange reactions.
Cumulative reaction probabilities (CRPs) have been calculated by accurate (converged, close coupling) quantum mechanical (QM), quasiclassical trajectory (QCT), and statistical QCT (SQCT) methods for the H(+) + H(2) and H(+) + D(2) reactions at collision energies up to 1.2 eV and total angular momentum J = 0-4. A marked resonance structure is found in the QM CRP, most especially for the H(3)(+) ...
متن کاملIsotopic exchange processes in cold plasmas of H2/D2 mixtures.
Isotope exchange in low pressure cold plasmas of H(2)/D(2) mixtures has been investigated by means of mass spectrometric measurements of neutrals and ions, and kinetic model calculations. The measurements, which include also electron temperatures and densities, were performed in a stainless steel hollow cathode reactor for three discharge pressures: 1, 2 and 8 Pa, and for mixture compositions r...
متن کاملState-to-state reaction probabilities for H- + Hz, D2 collisions
The potential energy surfaces for the ground and low-lying excited states of the H; system are calculated by means of the diatomics-in-molecule (DIM) method. State-to-state reaction probabilities for rearrangement in H-+HZ, D, collisions are calculated by the S matrix Kohn variational method in the discrete variable representation for the collinear configuration, and the results for H+ D, colli...
متن کاملConstraints at the transition state of the D + H2 reaction: quantum bottlenecks vs. stereodynamics.
This article presents a quasiclassical trajectory method for the calculation of cumulative reaction probabilities by sampling of the helicity quantum number of the reagents (k). The method is applied to the D + H(2) reaction at various total angular momentum (J) values, and the helicity-resolved quasiclassical cumulative reaction probabilities are compared to their quantum mechanical counterpar...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 1978
ISSN: 0009-2614
DOI: 10.1016/0009-2614(78)80178-x