论文标题
来自谐振和阻尼耦合聚类响应理论的磁圆二色性光谱
Magnetic circular dichroism spectra from resonant and damped coupled cluster response theory
论文作者
论文摘要
讨论了Faraday的计算表达式磁圆二色性（MCD）的项，在耦合的群集响应理论中得出，并讨论了B项的替代计算表达式。此外，提出了一种计算（与温度无关的）MCD椭圆度的方法，在耦合群集阻尼响应的背景下，显示了其与无限寿命限制的棒状光谱方法的等效性。阻尼响应方法对于具有高密度的分子系统或光谱范围具有优势。在耦合的群集单打和双重水平上报道了说明性结果，并将其与时间依赖性密度功能理论结果进行了比较。
A computational expression for the Faraday A term of magnetic circular dichroism (MCD) is derived within coupled cluster response theory and alternative computational expressions for the B term are discussed. Moreover, an approach to compute the (temperature-independent) MCD ellipticity in the context of coupled cluster damped response is presented, and its equivalence with the stick-spectrum approach in the limit of infinite lifetimes is demonstrated. The damped response approach has advantages for molecular systems or spectral ranges with a high density of states. Illustrative results are reported at the coupled cluster singles and doubles level and compared to time-dependent density functional theory results.
