Transition probabilities on Ga(P2,S2,andP2)+CH4 reactions

Abstract

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Landau–Zener theory for avoided crossings applied to the gallium–silane reactions

“…Hence, the nonadiabatic TP depends on the angular velocity, which allows the determination of the inertia moment. TPs for gallium–methane reactions were previously found to agree with experimental results 3, where the prediction was obtained through the moment of inertia I=∑im i r i 2 . Then, the latter moment of inertia is also calculated in this work; however, the moment of inertia of a spherical rigid body I = 2 mr 2 /5 will be used to verify that the intermediary molecule does not change significantly.…”

“…When crossing towards the curve 2 2 A′ in its descent it has a probability P = 0.685 of crossing towards the curve X 2 A′ and a probability P = 0.315 of continuing along the same curve 2 2 A′. In this case the second column was analyzed due to a previous result 3 for which the TPs of gallium–methane reactions match the experiment for the inertia moment I=∑im i r i 2 .…”

“…Landau–Zener 1, 2 transition probability (TP) theory for the nonadiabatic crossing of energy levels was originally applied to atom–molecule interactions when the energy is a function of the distance between the reactants. In our work 3, the angle θ between silicon–gallium–hydrogen is actually the relevant reaction parameter instead of the distance. The process of finding the potential energy curve versus the angle θ has been widely applied to atom–molecule interactions 4–27.…”

“…Considering segments of the curves to left and to the right side of the crossing point, the avoided crossing indicates that the segment on the left upper curve has a 5s character, and that the right lower curve has the same. Whereas the segment on the left lower curve has a 4p character, as well as the right upper curve 3.…”

Transition probabilities for the Au (S2, D2, and P2) with SiH4 reaction

“…We have reported transition probabilities leading toward the product formation of the Au-SiH 4 reactions via an extended version [40][41][42]47,48 of the Landau-Zener 9,10 theory of nonadiabatic transitions at the avoided crossings. Ab initio HF-SCF and MCSCF followed by extensive MR-CI calculations were accomplished to study the Au ͑ 2 S, 2 D, and 2 P͒ ground and excited states plus SiH 4 reactions giving quite good results.…”