Table 8.
Molecule | Parameter | CCSD(T) a | re b | re—CCSD(T) | Ref. c |
---|---|---|---|---|---|
HSiF | r(Si-H) | 1.5235 | 1.5227 | 0.0008 | This work |
r(Si-F) | 1.6020 | 1.6028 | −0.0008 | ||
∠(HSiF) | 96.96 | 96.75 | 0.21 | ||
HSiCl | r(Si-H) | 1.5138 | 1.5145 | −0.0007 | This work |
r(Si-Cl) | 2.0697 | 2.0719 | −0.0022 | ||
∠(HSiCl) | 95.31 | 95.22 | 0.09 | ||
HSiBr | r(Si-H) | 1.5127 | 1.5125 | 0.0002 | This work |
r(Si-Br) | 2.2323 | 2.2321 | 0.0002 | ||
∠(HSiBr) | 94.66 | 94.70 | −0.04 | ||
HSiI | r(Si-H) | 1.5117 | 1.5128 | −0.0011 | This work |
r(Si-I) | 2.4547 | 2.4568 | −0.0021 | ||
∠(HSiI) | 93.65 | 93.25 | 0.40 | ||
SiH3F | r(Si-H) | 1.4694 | 1.4695 | −0.0001 | [1] |
r(Si-F) | 1.5903 | 1.5915 | −0.0012 | ||
∠(HSiF) | 108.41 | 108.28 | 0.13 | ||
SiH3Cl | r(Si-H) | 1.4686 | 1.4688 | −0.0002 | [2] |
r(Si-Cl) | 2.0469 | 2.0458 | 0.0011 | ||
∠(HSiCl) | 108.52 | 108.46 | 0.06 | ||
SiH3Br | r(Si-H) | 1.4687 | 1.4696 | −0.0009 | [3] |
r(Si-Br) | 2.2080 | 2.207 | 0.001 | ||
∠(HSiBr) | 108.43 | 108.38 | 0.05 | ||
SiH3I | r(Si-H) | 1.4693 | 1.4700 | −0.0007 | This work |
r(Si-I) | 2.4312 | 2.4325 | −0.0013 | ||
∠(HSiI) | 108.46 | 108.49 | −0.03 |
a cc-pVQZ on H, cc-pwCVQZ on Si, Cl, cc-pwCVQZ-PP on Br, I, all electrons correlated. b Experimental or semi-experimental equilibrium structure. c Reference for re.