Using the density functional theory with the approximation of the generalized gradient approximation, we carried out a theoretical investigation of the structural, optoelectronic, vibrational (IR and Raman), and thermodynamic properties of the noradrenaline (NA) and adrenaline (AD) crystals. The lattice parameters showed good agreement with the experimental data, and an indirect bandgap was obtained for both structures. The calculated optical properties showed that the crystal of noradrenaline has a slightly higher sensitivity than adrenaline, and the absorption of both crystalline structures occurs in the UV region, showing greater sensitivity to electromagnetic radiation with an energy of approximately 5 eV and a dielectric constant of approximately 2.50 for NA and AD. Finally, IR and Raman spectra were presented, and a thermodynamic analysis showed that the adrenaline crystal is more stable than the noradrenaline crystal as the temperature increases.

中文翻译：

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肾上腺素能神经递质、正交去甲肾上腺素和单斜肾上腺素固态特性的第一性原理研究

使用密度泛函理论和广义梯度近似的近似值，我们对去甲肾上腺素 (NA) 和肾上腺素 (AD) 晶体的结构、光电、振动（IR 和拉曼）和热力学特性进行了理论研究。晶格参数与实验数据显示出良好的一致性，并且两种结构都获得了间接带隙。计算出的光学性质表明，去甲肾上腺素晶体的灵敏度比肾上腺素略高，两种晶体结构的吸收都发生在紫外区，对能量约为5eV、介电常数约为5eV的电磁辐射表现出更高的敏感性NA 和 AD 为 2.50。最后给出了红外光谱和拉曼光谱，