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 3

(a) Metal family (Al, Ga) interacting with methane. Relative energies (kcal mol⁻¹) of the reactants, intermediary HXCH₃ and final products for three lowest states of the metal.

X: metal	Al^a		Ga^b
	(^2P, ^2S, ^2D)		(^2P, ^2S, ^2P)
	Δ𝐸Exp	Δ𝐸Cal	Δ𝐸Exp	Δ𝐸Cal
X(2nd) + CH4	92.5	93.9	93.1	93.7
X(1st) + CH4	72.24	73.4	69.3	72.7
H + XCH3	45.0	48.2		45.7
HX + CH3	45.0	42.8	38.9^c	40.2
HXCH3	⋯	6.5	4.9^d	6.1
X(gs) + CH4	0	0	0	0

^aFrom [88]
^bFrom [14]
^cFrom [97]
^dFrom [98].

(b) Metal family (Al, Ga) interacting with silane. Relative energies (kcal mol⁻¹) of the reactants, the HXSiH₃ intermediary and final products for three lowest states of the metals.

X: metal	Al^a		Ga^b
	(^2P, ^2S, ^2D)		(^2P, ^2S, ^2P)
	Δ𝐸Exp	Δ𝐸Cal	Δ𝐸Exp	Δ𝐸Cal
X(2nd) + SiH4	92.5		93.1	93.7
X(1st) + SiH4	72.24		69.3	71.7
H + XSiH3				45.3
HX + SiH3			24.5^c	26.1
HXSiH3		6.21^d		6.1
X(gs) + SiH4	0	0	0	0

^aFrom [88]
^bFrom [13]
^cFrom [97]
^dFrom [99].