Open Access
Table 2
Dominant electron configuration of the lowest electronic states of HMgNC and HMgCN.
| C∞υ | Dominant electron configuration | MRCI+Q | EOM-CCSD | |
|---|---|---|---|---|
| λ(nm) | λ(nm) | f | ||
| HMgNC | ||||
| X1Σ+ | (0.95)[core](8σ)2(2πx)2(2πy)2(9σ)2 | – | – | – |
| 11Π | (0.44)[core](8σ)2(2πx)2(2πy)2(9σ)α(3πx)β+ | 190.74 | 188.36 | 0.1653 |
| (0.47)[core](8σ)2(2πx)2(2πy)2(9σ)β(3πx)α | ||||
| 21Σ+ | (0.33)[core](8σ)2(2πx)2(2πy)2(9σ)β(10σ)α+ | 184.22 | 177.70 | 0.2565 |
| (0.53)[core](8σ)α(2πx)2(2πy)2(9σ)2(10σ)β | ||||
| 21Π | (0.46)[core](8σ)α(2πx)2(2πy)2(9σ)2(3πx)β | 174.13 | 173.16 | 0.0401 |
| (0.43)[core](8σ)β(2πx)2(2πy)2(9σ)2(3πx)β | ||||
| 31Σ+ | (0.55)[core](8σ)2(2πx)2(2πy)2(9σ)β(10σ)α+ | – | 169.60 | 0.1541 |
| (0.32)[core](8σ)α(2πx)2(2πy)2(9σ)2(10σ)β | ||||
| 11Σ− | (0.65)[core](8σ)2(2πx)2(9σ)2(3πx)β(2πy)α | 159.10 | 158.06 | 0.0001 |
| HMgCN | ||||
| X1Σ+ | (0.95)[core](8σ)2(2πx)2(2πy)2(9σ)2 | – | – | – |
| 11Π | (0.63)[core](8σ)2(2πx)2(2πy)2(9σ)β(3πx)α+ | 199.01 | 197.42 | 0.1104 |
| (0.63)[core](8σ)2(2πx)2(2πy)2(9σ)α(3πx)β | ||||
| 11Σ− | (0.66)[core](8σ)2(2πx)2(9σ)2(3πx)β(2πy)α | 177.12 | 174.13 | 0.0000 |
| 21Σ+ | (0.28)[core](8σ)2(2πx)2(2πy)2(9σ)α(10σ)β+ | 173.89 | 172.92 | 0.4457 |
| (0.56)[core](8σ)2(2πx)α(3πx)β(2πy)2(9σ)2 | ||||
| 21Σ− | (0.66)[core](8σ)2(2πx)2(3πx)β(2πy)α(9σ)2 | 173.64 | 170.07 | 0.0000 |
| 21Π | (0.63)[core](8σ)2(2πx)2(2πy)2(9σ)β(3πx)α+ | 155.75 | 164.43 | 0.0978 |
| (0.63)[core](8σ)2(2πx)2(2πy)2(9σ)α(3πx)β | ||||
| 31Σ+ | (0.57)[core](8σ)2(2πx)2(2πy)2(9σ)α(10σ)β+ | – | 150.10 | 0.0300 |
| (0.29)[core](8σ)2(2πx)α(9σ)2(2πy)2(3πx)β | ||||
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