Theoretical Study of the Chemiluminescence of the Al + H2O Reaction

被引:14
作者
Alvarez-Barcia, Sonia [1 ,2 ]
Flores, Jesus R. [1 ]
Granucci, Giovanni [2 ]
Persico, Maurizio [2 ]
机构
[1] Univ Vigo, Fac Quim, Dept Quim Fis, E-36310 Vigo, Spain
[2] Univ Pisa, Dipartimento Chim & Chim Ind, I-56126 Pisa, Italy
关键词
GAUSSIAN-BASIS SETS; CORRELATED MOLECULAR CALCULATIONS; AB-INITIO; CONFIGURATION-INTERACTION; MATRIX-ISOLATION; WAVE-FUNCTIONS; ALUMINUM; WATER; ATOMS; SPECTROSCOPY;
D O I
10.1021/jp310034c
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We performed surface hopping simulations of Al + H2O 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-H2O 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(S-2, P-4) atoms may also contribute to the short wavelength emission, as we show by accurate ab initio calculations.
引用
收藏
页码:67 / 74
页数:8
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