|
|
II.A.1. (XV.A.) |
| Other names |
|---|
| Silicon dimer; silicon dimer ; disilicon; |
| INChI | SMILES | IUPAC name |
|---|---|---|
| InChI=1/Si2/c1-2 | [Si]=[Si] | disilicon |
| State | Conformation |
|---|---|
| 3Σg |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
583.86 | 22.00 | kJ mol-1 | Gurvich | |
Hfg(0K) ![]() |
580.00 | 22.00 | kJ mol-1 | Gurvich | |
Entropy (298.15K) ![]() |
238.00 | J K-1 mol-1 | Gurvich | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
10.30 | kJ mol-1 | Gurvich | ||
Heat Capacity (298.15K) ![]() |
36.26 | J K-1 mol-1 | Gurvich |
| Mode Number | Symmetry | Frequency (cm-1) | Frequency Reference | Intensity (km mol-1) | Int. unc. | Intensity Reference | Comment |
|---|---|---|---|---|---|---|---|
| 1 | Σg | 511 | VEEL5 |
| ωe | ωexe | ωeye | Be | αe | ZPE | reference |
|---|---|---|---|---|---|---|
| 510.98 | 2.02 | 0.239 | 0.00135 | 255.0223 | 2007Iri:389 |
| A | B | C | reference | comment |
|---|---|---|---|---|
| 0.23900 | 1979HUB/HER |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 70.53402 | amu Å2 | 1.171263E-38 | gm cm2 | |
Point Group D∞h
Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rSiSi | 2.246 | 1 | 2 | 1979HUB/HER | ||||
Cartesians
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.0000 | 0.0000 | 0.0000 |
| Si2 | 0.0000 | 0.0000 | 2.2460 |
Atom - Atom Distances
Distances in Å
| Si1 | Si2 | |
|---|---|---|
| Si1 | 2.2460 | |
| Si2 | 2.2460 |
Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
| Bond Type | Count |
|---|---|
| Si#Si | 1 |
Connectivity
| Atom 1 | Atom 2 |
|---|---|
| Si1 | Si2 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 3 | 1979HUB/HER | 3Σg |
| 669 | 6 | 1991Kit/Chi:1441 | 1Σg |
| 3509 | 2 | 1991Kit/Chi:1441 | |
| 4783 | 2 | 1991Kit/Chi:1441 | |
| 5138 | 1 | 1991Kit/Chi:1441 | |
| 9000 | 1 | Gurvich | |
| 24428.98 | 3 | Gurvich |
Ionization Energies (eV)
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | Electron Affinity | E.A. unc. | reference |
|---|---|---|---|---|---|---|
| 7.900 | 2.202 | 0.010 | webbook |
| squib | reference | DOI |
|---|---|---|
| 1979HUB/HER | Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules,, Van Nostrand Reinhold Co., 1979 | |
| 1991Kit/Chi:1441 | TN Kitsopoulos, CJ Chick, Y Zhao, DM Neumark "Study of low-lying electronic states of Si2 and Si2- using negative ion photodetachment techniques" J. Chem. Phys. 95(3), 1441, 1991 | 10.1063/1.461057 |
| 2007Iri:389 | KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 | 10.1063/1.2436891 |
| Gurvich | Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 | 10.1351/pac198961061027 |
| VEEL5 | M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/ | |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) |
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