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Paper 1
Correction: Ke et al. A Comprehensive Investigation into the Crystallology, Molecule, and Quantum Chemistry Properties of Two New Hydrous Long-Chain Dibasic Ammonium Salts CnH2n+8N2O6 (n = 35 and 37). Int. J. Mol. Sci. 2023, 24, 5467
Zengbo Ke, Xinhui Fan, Youying Di, Fengying Chen, Xi Han, Ke Yang, Bing Li
- Year
- 2024
- Journal
- International Journal of Molecular Sciences
- DOI
- 10.3390/ijms26010091
- arXiv
- -
The journal’s Editorial Office and Editorial Board are jointly issuing a resolution and removal of the Journal Notice linked to this article [...]
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CH$_4\cdot$F$^-$ revisited: Full-dimensional ab initio potential energy surface and variational vibrational states
Dóra Papp, Viktor Tajti, Gustavo Avila, Edit Mátyus, Gábor Czakó
- Year
- 2022
- Journal
- arXiv preprint
- DOI
- arXiv:2209.04306
- arXiv
- 2209.04306
The automated development of a new ab initio full-dimensional potential energy surface (PES) is reported for the CH$_4\cdot$F$^-$ complex using the ROBOSURFER program package. The new potential provides a near-spectroscopic quality description over a broad configuration range including the methane-ion dissociation, as well as isolated methane vibrations. In particular, it improves upon the earlier [Czakó, Braams, Bowman (2008)] PES over intermediate methane-fluoride distances. Full-dimensional (12D) variational vibrational computations using the new PES and the GENIUSH-Smolyak algorithm show that tunneling splittings larger than 0.1 cm$^{-1}$ appear below the top of the interconversion barrier of the four equivalent minima of the complex.
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