Estudo teórico da estrutura eletrônica e da dinâmica induzida por lasers da molécula de HCl
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Data
2013
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Resumo
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.
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HCl, Wave packets, Short IR laser pulses
Citação
CRUZ, Vinicius V.; GUIMARÃES, Freddy F. Estudo teórico da estrutura eletrônica e da dinâmica induzida por lasers da molécula de HCl. Química Nova, São Paulo, v. 36, n. 2, p. 267-271, 2013.