Open Access
Table A.1
Equilibrium distance in Å, rotational constants in MHz relative energy in eV, and harmonic (ωi) and anharmonic (vi) vibrational frequencies in cm−1 of HMgNC and HMgCN.
| MgH | MgN | CN | Be | ΔE | ω1 | ω2 | ω3 | ω4 | ω5 | |
|---|---|---|---|---|---|---|---|---|---|---|
| Methods/basis | HMgNC(X1Σ+) | |||||||||
| Compositea | 1.6771 | 1.9146 | 1.1782 | 5429.8 | ||||||
| CCSD(T)/aug-cc-pV(5+d)Z | 1.6895 | 1.9293 | 1.1802 | 5369.39 | 0.00 | 2100.0 | 1668.9 | 549.1 | 310.5 | 102.2 |
| CCSD(T)-AE/aug-cc-pWCVQZ | 1.6759 | 1.9137 | 1.1781 | 5407.61 | 0.00 | 2107.2 | 1685.9 | 554.8 | 314.0 | 106.1 |
| MgH | MgN | CN | B0 | ΔE | v1 | v2 | v3 | v4 | v5 | |
| CCSD(T)/aug-cc-pV(Q+d)Z | 1.6898 | 1.9296 | 1.1811 | 5399.5 | 0.00 | 2069.7 | 1617.0 | 550.5 | 308.0 | 85.7 |
| Exp | 5481.33 | |||||||||
| HMgCN(X1Σ+) | ||||||||||
| MgH | MgC | CN | Be | ΔE | ω1 | ω2 | ω3 | ω4 | ω5 | |
| Compositea | 1.6778 | 2.0455 | 1.1644 | 4709.2 | ||||||
| CCSD(T)/aug-cc-pV(5+d)Z | 1.6911 | 2.0623 | 1.1665 | 4655.80 | 0.06 | 2186.3 | 1665.8 | 483.3 | 319.8 | 164.3 |
| CCSD(T)-AE/aug-cc-pWCVQZ | 1.6778 | 2.0466 | 1.1644 | 4686.37 | 0.05 | 2193.1 | 1681.7 | 487.6 | 320.9 | 165.2 |
| MgH | MgC | CN | B0 | ΔE | v1 | v2 | v3 | v4 | v5 | |
| CCSD(T)/aug-cc-pV(Q+d)Z | 1.6915 | 2.0625 | 1.1674 | 4666.74 | 0.05 | 2155.2 | 1614.2 | 481.2 | 317.3 | 156.7 |
Notes: aGronowski & Kołos (2013)
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