On the Raman and infrared vibrational spectra of the epsilon and zeta phases of oxygen. Systematic DFT studies with localized basis sets

Ochoa-Calle A. J.; Zicovich-Wilson C. M.; Ramirez-Solis A.

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On the Raman and infrared vibrational spectra of the epsilon and zeta phases of oxygen. Systematic DFT studies with localized basis sets

机译：关于氧的ε相和ζ相的拉曼光谱和红外振动光谱。具有局部基集的系统DFT研究

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We address the pressure evolution of the Raman and infrared vibrational modes of the epsilon and zeta phases of oxygen. We use DFT with various GGA and hybrid functionals with localized atomic basis sets. The frequency evolution of the OV, MIR, FIR, L1 and L2 modes is in good agreement with experimental data. The better performance of all methods at pressures >30 GPa is related to the decreasing multireference character of the (O-2)(4) unit cell wavefunction. Hybrid functionals predict the epsilon-zeta phase transition by the appearance of red-shifted L1 and L2 Raman modes in the transition pressure region. (C) 2015 Elsevier B.V. All rights reserved.

机译：我们讨论了氧的ε相和ζ相的拉曼压力演化和红外振动模式。我们将DFT与各种GGA和具有局部原子基础集的混合功能一起使用。 OV，MIR，FIR，L1和L2模式的频率演变与实验数据非常吻合。在> 30 GPa的压力下，所有方法的更好性能与（O-2）（4）晶胞波函数的递减多参考特征有关。混合功能通过在转变压力区域出现红移的L1和L2拉曼模式来预测epsilon-zeta相变。（C）2015 Elsevier B.V.保留所有权利。

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《Chemical Physics Letters》 |2015年第null期|共5页
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Ochoa-Calle A. J.; Zicovich-Wilson C. M.; Ramirez-Solis A.;
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On the Raman and infrared vibrational spectra of the epsilon and zeta phases of oxygen. Systematic DFT studies with localized basis sets

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