Table 4
Theoretical spectroscopic constants determined for 1- and 10-HNCHCHO isomers.
| 1-NH2CHCO | 10-HNCHCHO | |||||
|---|---|---|---|---|---|---|
| Rotational constants | CCSD(T)(a) | CCSD(T)(a) | F12-TcCR(b) | CCSD(T(a)) | CCSD(T(a)) | F12-TcCR(b) |
| cc-pVDZ | cc-pVTZ | cc-pVDZ | cc-pVTZ | |||
| A0 (MHz) | 42829.8 | 43 900.3 | 44201.2 | 51 798.0 | 52843.6 | 53 096.0 |
| B0 (MHz) | 4531.0 | 4592.4 | 4637.1 | 4638.9 | 4703.9 | 4749.0 |
| C0 (MHz) | 4183.2 | 4245.2 | 4286.8 | 4257.6 | 4319.7 | 4359.8 |
| ∆J (kHz) | 2.559 | 2.628 | 2.657 | 0.987 | 1.024 | 1.041 |
| ∆K (MHz) | 2.569 | 2.797 | 2.801 | 0.415 | 0.433 | 0.433 |
| ∆JK (kHz) | −113.571 | −120.140 | 0.0 | −7.277 | −7.174 | 0.0 |
| δJ (Hz) | 523.470 | 536.605 | 542.934 | 103.669 | 106.096 | 108.204 |
| δK (kHz) | 13.238 | 12.821 | 11.969 | 5.111 | 5.300 | 5.401 |
| ΦJ (mHz) | 9.280 | 10.057 | 10.156 | 0.196 | 0.200 | 0.204 |
| ΦJK (mHz) | −95.168 | −132.722 | −136.102 | −2.074 | −2.376 | −2.355 |
| ΦKJ (Hz) | −14.904 | −15.973 | −15.961 | −0.546 | −0.563 | −0.565 |
| ΦK (Hz) | 464.261 | 529.158 | 527.549 | 8.553 | 9.209 | 9.292 |
| ϕJ (mHz) | 3.228 | 3.484 | 3.519 | 0.072 | 0.074 | 0.076 |
| ϕJK (mHz) | 152.277 | 173.907 | 184.522 | 2.942 | 2.963 | 2.978 |
| ϕK (Hz) | 21.900 | 23.634 | 22.920 | 0.793 | 0.828 | 0.833 |
Notes. Geometries initially optimised at CCSD(T)-F12/cc-pCVTZ-F12 level of theory for the energy calculation were then optimised at the relative basis set. (a)Harmonic and anharmonic terms are computed employing VPT2 after full cubic and semidiagonal contribution estimations. (b) Harmonic and anharmonic corrections were calculated from VPT2 via the F12-TcCR QFF.
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.