Large gallanes and the PSEPT theory,

a theoretical study of GanHn+2 clusters (n=7-9).

Mohamed Maatallaha, Driss Cherqaouia, Abdellah Jarida, Joel F. Liebman b

aDépartement de chimie, Université Cadi Ayyad, Faculté des Sciences Semlalia, BP 2390, Marrakech 40000, Morocco

bDepartment of Chemistry and Biochemistry, University of Maryland, Baltimore County, 1000 Hilltop Circle, Baltimore, MD 21250, USA

Supplementary material

Al7H9

Figure 1: low-laying isomers on the total PES of Al7H9.

Table 1 : a Relative energies(kcal/mol, at L1=B3PW91/6-311G(d,p), L2= B3LYP/6-311+G(d,p), and L3= B3LYP/6-311+G(3df,2p) levels of theory )of the six low-laying isomers on the total PES of Al7H9, average Al-Al distance dAl-Al (Å) and weighted average distance WD.

Isomers / L1 / L2 / L3 / Average
distance
dAl–Al / Weighted
Average
distance WD
Al7H9 / 1 / 0.00 / 0.00 / 0.00 / 3.157 / 1,263
2 / 1.91 / 2.28 / 5.41 / 3.166 / 1.266
3 / 1.43 / 2.34 / 2.23 / 3.182 / 1.273
4 / 2.09 / 3.07 / 6.10 / 3.171 / 1.268
5 / 2.09 / 3.21 / 3.29 / 3.166 / 1.266
6 / 1.65 / 4.17 / 4.36 / 3.130 / 1.252

aCalculated for Al7H9 according to 1 whose E is –1702.60518, –1702.27594, –1702.62353 au at B3LYP/6–311+G(d,p), B3PW91/6–311G(d,p)and B3LYP/6–311+G(3df,2p) respectively.

Al8H10

Figure 5: low-laying isomers of Al8H10 on the total PESs

Table 2 : a Relative energies(kcal/mol, at L1=B3PW91/6-311G(d,p), L2= B3LYP/6-311+G(d,p), and L3= B3LYP/6-311+G(3df,2p) levels of theory ) of the five low-laying isomers on the total PES of Al8H10, average Al-Al distance dAl-Al (Å) and weighted average distance WD.

Isomers / L1 / L2 / L3 / Average
distance
dAl–Al / Weighted
Average
distance WD
Al8H10 / 7 / 0.80 / 00 / 00 / 3.311 / 1.324
8 / 00.00 / 3.50 / 2.60 / 3.252 / 1.301
9 / 6.00 / 4.91 / 5.22 / 3.327 / 1.331
10 / 3.62 / 6.31 / 5.86 / 3.283 / 1.313
11 / 9.27 / 11.55 / 11.55 / 3.296 / 1.319

aCalculated for Al8H10 according to 7 whose E is –1945.68069, –1945.70089au at B3LYP/6–311+G(d,p) and B3LYP/6-311+G(3df,2p), and according to 8whose E is , –1945.30706 au at B3PW91/6–311G(d,p).

Al9H11

Figure 6: low-laying isomers ofAl9H11 on the corresponding total PES.

Table 3 : a Relative energies(kcal/mol, at L1=B3PW91/6-311G(d,p), L2= B3LYP/6-311+G(d,p), and L3= B3LYP/6-311+G(3df,2p) levels of theory )of the five low-laying isomers on the total PES of Al9H11, average Al-Al distance dAl-Al (Å) and weighted average distance WD..

Isomers / L1 / L2 / L3 / Average distance dAl-Al / Weighted Average distance WD
Al9H11 / 12 / 0.00 / 0.00 / 0,00 / 3.414 / 1.366
13 / 3.57 / 5.89 / 6,01 / 3.387 / 1.355
14 / 6.85 / 9.91 / 9,52 / 3.462 / 1.385
15 / 12.67 / 12.59 / 12,68 / 3.440 / 1.376
16 / 13.09 / 13.57 / 14,01 / 3.491 / 1.396

aCalculated for Al9H11 according to 12 whose E is –2188.75294, –2188.33573, –2188.77590 auat B3LYP/6–311+G(d,p), B3PW91/6–311G(d,p) and B3LYP/6–311+G(3df,2p) respectively.