An ab initio study of the reaction Be(3P) +H2(1Σg+) → BeH(2Σ+)+H(2S)
- 1 April 1983
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 78 (7) , 4592-4596
- https://doi.org/10.1063/1.445300
Abstract
The lowest triplet potential energy surface for the reaction of metastable Be(3P) with H2 has been studied by ab initio SCF–MO and CI calculations. The stationary points along the reaction coordinate were obtained by automatic gradient optimization. Broadside (C2v) attack is found to be favored over the collinear C∞v approach and a stable intermediate of C2v symmetry is found for 3BeH2. We discuss experimental implications for the dynamics of this interesting exothermic process.Keywords
This publication has 21 references indexed in Scilit:
- A Theoretical study of the reaction of Mg(3s3p 3P) with H2Chemical Physics, 1981
- Anomalous electronic energy partitioning in Mg*(3p) + (F2, Cl2) and Ca*(3P) + Cl2 reactionsChemical Physics Letters, 1981
- Energy gradient in a multi-configurational SCF formalism and its application to geometry optimization of trimethylene diradicalsChemical Physics Letters, 1979
- Model organometallic systems. The interaction of 2S beryllium(1+) ion, 1S beryllium, and 3P beryllium atoms with acetylene and ethyleneJournal of the American Chemical Society, 1976
- Nonorthogonal configuration interaction study of the ground state of BeH2The Journal of Chemical Physics, 1973
- The influence of polarization functions on molecular orbital hydrogenation energiesTheoretical Chemistry Accounts, 1973
- Structure of transition states in organic reactions. General theory and an application to the cyclobutene-butadiene isomerization using a semiempirical molecular orbital methodJournal of the American Chemical Society, 1972
- The A2Π ‐ X2Σ+ band system of BeH and BeD in absorptionBulletin des Sociétés Chimiques Belges, 1972
- Ab initiocalculation of force constants and equilibrium geometries in polyatomic moleculesMolecular Physics, 1969
- LCAO–MO–SCF Calculations Using Gaussian Basis Functions. II. BeH2The Journal of Chemical Physics, 1968