Estudo teórico da estrutura eletrônica e da dinâmica induzida por lasers da molécula de HCl

Química Nova

Vinícius V. Cruz¹  Freddy F. Guimarães¹ 

[1] ,Universidade Federal de Goiás Instituto de Química

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

DOI  :  10.1590/S0100-40422013000200012

来源: SciELO

【 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-NC   
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