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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theory of Cooling of Room Temperature Benzene upon -Excitation to the S_1 State
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Theory of Cooling of Room Temperature Benzene upon -Excitation to the S_1 State

机译：激发S_1态时室温苯冷却的理论

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摘要

An ab initio harmonic study is presented for the nascent vibrational energy distribution of room-temperature benzene when photoexcited to the S_1 state . The dependence on photoecitation freuqecy and pulse width is investigatedl We find , than even though the transition is symmery disallowed , the Herzberg-Teller mechanism by which the nuclear motion induces the transition, can lead to cooling of the molecule at the transition frequencies corresponding to a mode D_(2g) symmetry . The extent of cooling decrease siwth increasing pulse width, but even with a pulse width of 90 cm~(-1) one still finds significant cooling of the vibrational population Cooling is also found for deuterated benzene. The energy deposited in the molecule is found to be very sensitive to the excitation frequency, provided that the pulse width is sufficiently narrow
机译：提出了从头算谐波的研究，研究了光激发到S_1状态时室温苯的新生振动能分布。我们发现了对光激发频率和脉冲宽度的依赖性，即使不允许过渡，也不允许使用核运动诱导过渡的Herzberg-Teller机制，这会导致分子在对应于a的跃迁频率下冷却。模式D_（2g）对称。冷却的程度随脉冲宽度的增加而减小，但是即使脉冲宽度为90 cm-1（-1），人们仍然发现振动总体得到了明显的冷却。还发现氘化苯的冷却。如果脉冲宽度足够窄，则发现分子中沉积的能量对激发频率非常敏感。

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