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Table 9
Properties of the monomers CO, N2, HCO+, HOC+, and N2H+ from the CCSD(T)/aug-cc-pVTZ calculations.
| Quantity | CO | HCO+ | HOC+ | N2 | N2H+ |
|
|
|||||
| r1 (Å) | 1.136 | 1.094 | 0.992 | 1.104 | 1.099 |
| r2 (Å) | 1.113 | 1.162 | 1.035 | ||
| ω1 (cm-1) | 2144 | 3211 (2634) | 3471 (2592) | 2339 | 3395 (2711) |
| ω2 (cm-1) | 2192 (1923) | 1931 (1861) | 2276 (2052) | ||
| ω3,4 (cm-1) | 844 (676) | 61 (48) | 686 (543) | ||
| E0 (cm-1) | 1072 | 3546 (2954) | 2762 (2275) | 1170 | 3522 (2924) |
| μe (ea0) | –0.040 | 1.537 | 1.083 | 0 | –1.328 |
Θzz
( ) |
–1.466 | 4.235 | 4.198 | –1.106 | 4.447 |
Notes.Wavenumbers for the deuterated species are given in parentheses. Vibrational modes (ω3,ω4) are doubly degenerate.
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