期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 2, 期 12, 页码 1405-1407出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz2005539
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资金
- National Science Foundation [CHE-0848233]
- Emory University
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [848233] Funding Source: National Science Foundation
High-level ab initio calculations predict a C-2v equilibrium geometry and large permanent dipole for H-5(+), whereas rigorous Diffusion Monte Carlo calculations on a global potential surface show a completely symmetric zero-point averaged D-2d structure for H-5(+), HD4+, and D-5(+), resulting in no permanent dipole moment. This dramatic departure from the conventional molecular structure is due to the highly fluxional nature of this cation. For the isotopologues H4D+, H3D2+, and H2D3+, we predict nonzero dipole moments in the ground vibrational state and present corresponding simulated rotational spectra up to 3 THz. These predictions can guide the laboratory studies necessary for observational searches.
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