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Theoretical study on infrared vibrational spectra of boric-acid in gas-phase using density functional methods |
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| Authors: | S. X. Tian K. Z. Xu M. -B. Huang X. J. Chen J. L. Yang C. C. Jia |
| Affiliation: | a Department of Modern Physics, University of Science and Technology of China, Hefei, P.O. Box 4, Anhui 230027, People's Republic of China b Graduate School at Beijing, University of Science and Technology of China, Beijing 100039, People's Republic of China c Open Laboratory of Bond Selective Chemistry, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China |
| Abstract: | Density functional theory (DFT) methods with various exchange-correlation functionals such as SVWN, BVWN, BVWN5, BLYP, B1LYP, B3LYP, B3PW91, and BH and H are employed in a theoretical study of molecular boric-acid in gas-phase. In the calculations, the split valence 6-311++G** and 6-31G* basis sets were used. The geometry, zero-point vibrational energies (ZPVEs), and harmonic infrared vibrational (IR) frequencies are predicted. The calculated C3h-symmetry geometrical parameters are compared with Hartree–Fock (HF) calculation results and experimental data. IR frequencies predicted by the BLYP, B3LYP, and B3PW91 calculations are in good agreement with experimental data. The frequency calculations presented here also suggest that the C3h-symmetrical structure corresponds to a minimum in the potential energy surface, but neither is D3h- or C3-symmetrical structure. |
| Keywords: | Boric-acid Density functional method IR spectroscopy Potential energy surface |
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