Theoretical study of the chemiluminescence of the Al + H_2O reaction

álvarez-Barcia S.; Flores J.R.; Granucci G.; Persico M.

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Theoretical study of the chemiluminescence of the Al + H_2O reaction

机译：Al + H_2O反应化学发光的理论研究

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We performed surface hopping simulations of Al + H_2O collisions by a direct semiempirical method, reproducing the conditions of previous beam-gas experiments.(1, 2) We observed the formation of the HAlOH species, that dissociates to AlOH + H after a lifetime of about 0.6 ps. This species undergoes nonadiabatic transitions to its first excited state and is responsible for chemiluminescence in the visible range, while the Al-H_2O complex emits in the infrared. The computed emission band in the visible is red-shifted with respect to the experimental one,(1, 2) because of slight inaccuracies of the potential energy surfaces. However, collisions with more water molecules and exciplex formation with excited Al(~2S, ~4P) atoms may also contribute to the short wavelength emission, as we show by accurate ab initio calculations.

机译：我们通过直接的半经验方法对Al + H_2O碰撞进行了表面跳变模拟，重现了以前的束流气体实验的条件。（1，2）我们观察到了HAlOH物种的形成，该AlAl + H_2O的生命周期为60min。约0.6 ps。该物种经历非绝热转变至其第一个激发态，并负责可见光范围内的化学发光，而Al-H_2O络合物则在红外中发光。由于势能表面的轻微误差，可见光中计算出的发射带相对于实验发射带（1、2）发生了红移。然而，正如我们通过精确的从头算计算所显示的，与更多水分子的碰撞以及与激发的Al（〜2S，〜4P）原子形成激基复合物也可能有助于短波长发射。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2013年第1期|共8页
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álvarez-Barcia S.; Flores J.R.; Granucci G.; Persico M.;
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Theoretical study of the chemiluminescence of the Al + H_2O reaction

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