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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Quantum-Induced Symmetry Breaking in the Deuterated Dihydroanthracenyl Radical
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Quantum-Induced Symmetry Breaking in the Deuterated Dihydroanthracenyl Radical

机译：在氘代二氢蒽基的量子诱导对称性断裂

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摘要

The hydrogen-atom adduct with anthracene, 9-dihydroanthracenyl radical (C14H11), and its deuterated analogue have been identified by laser spectroscopy coupled to time-of-flight mass spectrometry, supported by time-dependent density functional theory calculations. The electronic spectrum of 9-dihydroanthracenyl radical exhibits an origin band at 19115 cm(-1) and its ionization energy was determined to be 6.346(1) eV. The spectra reveal a low-frequency vibrational progression corresponding to a mode described by a butterfly inversion. In the deuterated analogue, a zero-point-energy imbalance along this coordinate is found to lead to a doubling of the observed spectral lines in the progression. This is attributed to quantum-induced symmetry breaking as previously observed in isotopologues of CH5+.
机译：通过激光光谱耦合到飞行时间质谱法的激光光谱，通过时间依赖密度函数理论计算，通过激光光谱法鉴定了具有蒽，9-二羟基蒽基的氢原子加合物及其氘代类似物。 9-二羟基蒽基的电子光谱在19115cm（-1）时显示出原点带，并且其电离能量被确定为6.346（1 )eV。 光谱显示对应于蝴蝶反转描述的模式的低频振动进展。 在氘代模数中，发现沿着该坐标的零点 - 能量不平衡导致进展中观察到的光谱线的加倍。 这归因于预先观察到在CH5 +的同位素中的量子诱导的对称性断裂。

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