Experimental and quantum mechanical study of the H+D2 reaction near 0.5 eV: The assessment of the H3 potential energy surfaces

Abstract

The hydrogen exchange reaction in its HϩD 2 (vϭ0,jϭ0)→HD(vЈϭ0,jЈ)ϩD isotopic variant has been investigated theoretically and experimentally at the collision energies 0.52 eV, 0.531 eV and 0.54 eV. A detailed comparison of converged quantum mechanical scattering calculations and state-to-state molecular beam experiments has allowed a direct assessment of the quality of the different ab initio potential energy surfaces used in the calculations, and strongly favors the newly refined version of the Boothroyd-Keogh-Martin-Peterson surface. The differences found in the calculations are traced back to slight differences in the topology of the potential energy surfaces.

Fragment Correlation in the Three-Body Breakup of Triatomic Hydrogen

“…The triatomic hydrogen molecule as the prototype for a polyatomic molecule has attracted the interest of physicists and chemists for many decades. Numerous reactive scattering experiments were performed to explore the repulsive ground state potential energy surface of H 3 and their results were found to agree with ab initio theoretical predictions [1,2]. Bound Rydberg states of the H 3 molecule exist.…”

Differential cross sections for H+D2→HD (v′=2, J′=0,3,5)+D at 1.55 eV

“…Most recently, Schnieder and co-workers 20-23 have combined the crossed-beam technique with laser photolysis of HI and the ultrasensitive detection scheme of D-atom Rydberg tagging time-of-flight spectroscopy to perform the first fully state-resolved study of this reaction at 1.28 and 0.55 eV. The availability of this experimental data has fostered recent calculations of state-resolved angular distributions [20][21][22][23][24][25][26][27] and product rotational polarization 28 using quantum mechanical and quasiclassical methods.…”

Simultaneous Measurement of Reactive and Inelastic Scattering: Differential Cross Section of the H + HD → HD(v′, j′) + H Reaction

“…Indeed, this is part of the reason why the reactive scattering of the H + D 2 and D + H 2 reactions has received considerably more experimental attention than the inelastic process. It is well known that reactive encounters between a hydrogen atom and a hydrogen molecule are mostly direct in nature [1][2][3][4][5][6][7][8]. According to this model, small-impactparameter collisions lead to rotationally cold, backward scattered products, while glancing, large-impact-parameter collisions produce rotationally excited, sideways/forward scattered products.…”