Theoretical study of the electronic structure and the laser induced dynamics of the HCl molecule

Quimica nova

Cruz, Vinícius V.¹  Guimarães, Freddy F.¹ 

[1] Universidade Federal de Goiás

关键词: HCl;    wave packets;    short IR laser pulses.;   

DOI  :  10.1590/S0100-40422013000200012

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 摘 要 】

Potential energy and dipole moment curves for the HCl molecule were computed. Calculations were performed at different levels of theory (DFT, MRCI). Spectroscopic properties are reported and compared with experimental data, for validating the theoretical approaches. Interaction of infrared radiation with HCl is simulated using the wave packet formalism. The quantum control model for population dynamics of the vibrational levels, based on pi-pulse theory, is applied. The results demonstrate that wavepackets with specific composition can be built with short infrared laser pulses and provide the basis for studies of H + HCl collision dynamics with infrared laser excitation.

【 授权许可】

CC BY