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Li C, Agarwal J, Schaefer HF. The remarkable [ReH9]2- dianion: molecular structure and vibrational frequencies. J Phys Chem B. 2014;118(24):6482-90doi: 10.1021/jp412003s.
Li, C., Agarwal, J., & Schaefer, H. F. (2014). The remarkable [ReH9]2- dianion: molecular structure and vibrational frequencies. The journal of physical chemistry. B, 118(24), 6482-90. https://doi.org/10.1021/jp412003s
Li, Chenyang, et al. "The remarkable [ReH9]2- dianion: molecular structure and vibrational frequencies." The journal of physical chemistry. B vol. 118,24 (2014): 6482-90. doi: https://doi.org/10.1021/jp412003s
Li C, Agarwal J, Schaefer HF. The remarkable [ReH9]2- dianion: molecular structure and vibrational frequencies. J Phys Chem B. 2014 Jun 19;118(24):6482-90. doi: 10.1021/jp412003s. Epub 2014 Feb 13. PMID: 24494734.
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J Phys Chem B. 2014 Jun 19;118(24):6482-90. doi: 10.1021/jp412003s. Epub 2014 Feb 13.

The remarkable [ReH9]2- dianion: molecular structure and vibrational frequencies.

The journal of physical chemistry. B

Chenyang Li, Jay Agarwal, Henry F Schaefer

Affiliations

  1. Center for Computational Quantum Chemistry, University of Georgia , Athens, Georgia 30602, United States.

PMID: 24494734 DOI: 10.1021/jp412003s

Abstract

The equilibrium geometries and vibrational frequencies of the extraordinary [ReH9](2-) dianion (D3h symmetry) are investigated using Hartree-Fock (HF) theory, coupled cluster theory with single and double excitations (CCSD), and coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)]. The new generation of energy-consistent relativistic pseudopotentials and correlation consistent basis sets [cc-pVXZ-PP (Re) and cc-pVXZ (H) (X = D, T, Q)] are used. Anharmonicity was considered using second-order vibrational perturbation theory. The predicted geometries and vibrational frequencies generally agree with experimental findings. In order to stabilize the [ReH9](2-) dianion, the M2ReH9 (M = Na, K) sandwich complexes (D3h symmetry) are studied at the CCSD(T)/VTZ (VTZ = cc-pVTZ-PP (Re) and cc-pVTZ (H, Na, K)) level of theory. Compared to the [ReH9](2-) dianion, the predicted vibrational frequencies involving Re-H stretching modes are improved, indicating the importance of considering counterions in electronically dense systems. The natural bond orbital analysis shows that each H atom only bonds with the Re center, and the 5d orbitals of Re and 1s orbitals of H are major factors for the covalent Re-H bonding.

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