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 2

(a) Pseudotransition metal family (Zn, Cd) interacting with methane. Relative energies (kcal mol⁻¹) of the reactants, intermediate HXCH₃, and final products for three lowest states of the metals.

M: metal	Zn^a		Cd^b
	(^1S, ^3P, ^1P)		(^1S, ^3P, ^1P)
	Δ𝐸Exp	Δ𝐸Cal	Δ𝐸Exp	Δ𝐸Cal
M(2nd) + CH4	133.7	~141	124.9	125.6
M(1st) + CH4	93.4	~94	89.3	84.9
H + MCH3		~93		67.9
HM + CH3		~82		56.6
HMCH3		~25		31.9^c
M(gs) + CH4	0	0	0	0

^aFrom [80]
^bFrom [86]
^cFrom [95].

(b) Pseudotransition metal family (Zn, Cd, Hg) interacting with silane. Relative energies (kcal mol⁻¹) of the reactants, the HXSiH₃ intermediary and final products for threelowest states of these metals.

M: metal	Zn^a		Cd^b		Hg^b
	(^1S, ^3P, ^1P)		(^1S, ^3P, ^1P)		(^1S, ^3P, ^1P)
	Δ𝐸Exp	Δ𝐸Cal	Δ𝐸Exp	Δ𝐸Cal	Δ𝐸Exp	Δ𝐸Cal
M(2nd) + SiH4	133.7	141	124.9	128.5	154.6	157.6
M(1st) + SiH4	93.4	93.8	89.3	84.4	119.5	114.6
H + MSiH3		84		89.0		95.4
HM + SiH3	70.4	74	74	75.5	83.33	87.6
HMSiH3		11.5		20.7		28.0
M(gs) + SiH4	0	0	0	0	0	0

^aFrom [9]
^bFrom [10].

(c) Pseudotransition metal family (Cd, Hg) interacting with germane. Relative energies (kcal mol⁻¹) of the reactants, the HXGeH₃ intermediary, and final products for three lowest states of these metals.

X: metal	Cd^a		Hg^a
	(^1S, ^3P, ^1P)		(^1S, ^3P, ^1P)
	ΔExp^b	Δ𝐸Cal	ΔExp^b	Δ𝐸Cal
X(2nd) + GeH4	124.9	128.5	154.6	157.6
X(1st) + GeH4	89.3	84.4	119.5	114.6
H + XGeH3		79.9		87.7
HX + GeH3	68.9	70.3	75.3	80.0
HXGeH3		13.6		21.0
X(gs) + GeH4	0	0	0	0

^aFrom [10]
^bFrom [93].