The spectroscopic properties of As₄S₄ with pressure have been computed by the quantum mechanical XP-PCM method and by density functional theory periodic calculations. The comparison has allowed the interpretation of the available experimental data. By comparison of the two methods and with experiments, we show that the XP-PCM method is able to reproduce the same behavior of the periodic calculations with much lower computational cost allowing to be adopted as a first choice computational tool for a qualitative interpretation of molecular crystals properties under pressure.

中文翻译：

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XP-PCM和周期模型计算对压力下的雄黄晶体的见解

通过量子力学XP-PCM方法和密度泛函理论周期计算，计算出了As ₄ S ₄在压力下的光谱性质。通过比较，可以解释可用的实验数据。通过比较这两种方法并与实验进行比较，我们表明XP-PCM方法能够以较低的计算成本重现周期计算的相同行为，从而被用作定性解释分子的首选计算工具晶体在压力下的性质。