Potential Energy Surfaces for Reactions of X Metal Atoms (X = Cu, Zn, Cd, Ga, Al, Au, or Hg) with YH₄ Molecules (Y = C, Si, or Ge) and Transition Probabilities at Avoided Crossings in Some Cases

Table 1

Coinage metal family (Cu, Au). Relative energies (kcal mol⁻¹) of the reactants, intermediary HXYH₃ and final products for three states of the metal. X(2nd): metal in second excited state. X(1st): metal in first excited state. X(gs): metal in ground state. Δ𝐸_Exp: experimentally measured energy. Δ𝐸_Cal: theoretically calculated energy.

X: Metal	Y: Methane		Y: Silane				Y: Germane
	Cu^a		Au^b		Cu^c		Cu^c
	(^2S, ^2D, ^2P)		(^2S, ^2D, ^2P)		(^2S, ^2D, ^2P)		(^2S, ^2D, ^2P)
	Δ𝐸Exp	Δ𝐸Cal	Δ𝐸Exp	Δ𝐸Cal	Δ𝐸Exp	Δ𝐸Cal	Exp^d	Cal.
X(2nd) + YH4	85	~83	114.3	109.8	87.8	87.7	87.8	87.7
X(1st) + YH4	34.9	~43	40.23	41.5	34.4	39.0	34.4	39
H + XYH3	46	52^a		30.91		36.0		33.2
HX + YH3	40	41^a	18.25	21.9	27.7	33.2	21.7^e	27.1
HXYH3	15–25	14^a		3.34		5.8		1.6
X(gs) + YH4	0	0	0	0	0	0	0	0

^aFrom [80]
^bFrom [87]
^cFrom [12]
^dFrom [93]
^eFrom [94].