TABLE I.
Relative energies (kcal/mol) of the different AlC3N species obtained at the MP2 and CCSD(T) levels with the aug-cc-pVTZ basis set. Zero-point vibrational energy (ZPVE) corrections are taken into account at the MP2/aug-cc-pVTZ level. Equilibrium rotational constants (MHz) and dipole moments (Debye) are estimated at the MP2/aug-cc-pVTZ level and CCSD/aug-cc-pVTZ levels, respectively.
| Species | ΔE(MP2) | ΔE (CCSD(T)) | A | B | C | μ |
|---|---|---|---|---|---|---|
| AlCCCN | 0.0 | 0.0 | 1317.0 | 3.908 | ||
| AlCCNC | 30.66 | 26.04 | 1395.8 | 3.102 | ||
| AlCNCC | 65.18 | 66.23 | 1419.7 | 7.379 | ||
| AlNCCC | 24.71 | 22.07 | 1480.9 | 7.457 | ||
| CN-Al(C2) | 29.1 | 25.58 | 50 875.0 | 2286.9 | 2188.5 | 1.620 |
| NC-Al(C2) | 25.4 | 25.68 | 50 914.0 | 2068.1 | 1987.4 | 1.595 |