Carbonic acid revisited: Vibrational spectra, energetics and the possibility of detecting an elusive molecule
We calculate harmonic frequencies of the three most abundant carbonic acid conformers. For this, different model chemistries are investigated with respect to their benefits and shortcomings. Based on these results we use perturbation theory to calculate anharmonic corrections at the ωB97XD/aug-cc-pV...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2012-09-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4755786 |