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

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. : experimentally measured energy. : 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)
							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].