Theoretical Study of the Thermal Dissociation Mechanism of AH4 (A = Si, Ge, Sn, Pb)

Gabriel Merino; Sigfrido Escalante; Alberto Vela

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Theoretical Study of the Thermal Dissociation Mechanism of AH4 (A = Si, Ge, Sn, Pb)

机译：AH4（A = Si，Ge，Sn，Pb）的热解离机理的理论研究

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Structural, energetic, and vibrational data for the species involved in the unimolecular dissociation reaction AH_4 → AH_2 + H_2, A = Si, Ge, Sn, Pb, are presented. For all the hydrides considered and independently of the theoretical methodology, a set of intermediates were detected. It is shown that a group of four normal modes, two from the product AH_2 and the other two from the intermediate, can be used to assign some experimental bands in the infrared spectra. The stability of the molecular complexes is explained as a result of a small transfer of electrons from the hydrogen molecule to the dihydride.

机译：给出了参与单分子解离反应AH_4→AH_2 + H_2的物种的结构，能量和振动数据，A = Si，Ge，Sn，Pb。对于所有考虑的氢化物，并且与理论方法无关，都检测到一组中间体。结果表明，可以使用一组四个正常模式（两个来自产品AH_2，另一个来自中间）来分配红外光谱中的一些实验波段。分子配合物的稳定性是由于电子从氢分子向二酐的少量转移而引起的。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2004年第22期|共7页
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Gabriel Merino; Sigfrido Escalante; Alberto Vela;
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Theoretical Study of the Thermal Dissociation Mechanism of AH4 (A = Si, Ge, Sn, Pb)

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