Table 3.
Structure of SiH3I (bond lengths in Å, angles in degrees).
| Method | r(Si-H) | r(Si-I) | ∠(HSiI) | Ref. |
|---|---|---|---|---|
| r 0 | 1.487(8) | 2.437(3) | 108.4 | [7] |
| r 0 | 1.474(1) | 2.4384(6) | 108.16(17) | [6] |
| MP2 a | 1.4704 | 2.4352 | 108.507 | This work |
| r e | 1.471 b | 2.4327(12) | 108.51 b | This work |
| re c | 1.4700(7) | 2.4325(2) | 108.49(8) | This work |
a cc-pVTZ on H, cc-p(V+d)Z on Si, cc-pVTZ-PP on I. b Fixed value, see text. c Mixed regression with r(Si-I) = 2.435(5) Å, r(Si-H) = 1.470(2) Å; ∠(HSiI) = 108.51(30)° and an uncertainty of 0.1 MHz on the B rotational constants.