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Quantum dynamics and spectroscopy of dihalogens in solid matrices. I. Efficient simulation of the photodynamics of the embedded \(\mathrm{I_2 Kr_{18}}\) cluster using the G-MCTDH method

By David Picconi and others
The molecular dynamics following the electronic \(B\ ^3\Pi_u\left(0^+\right) \longleftarrow X\ ^1\Sigma_g^+\) photoexcitation of the iodine molecule embedded in solid krypton are studied quantum mechanically using the Gaussian variant of the multiconfigurational time-dependent Hartree method (G-MCTDH). The accuracy of the Gaussian wave packet approximation is validated against numerically exact MCTDH simulations... Show more
February 1, 2019
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Quantum dynamics and spectroscopy of dihalogens in solid matrices. I. Efficient simulation of the photodynamics of the embedded $\mathrm{I_2 Kr_{18}}$ cluster using the G-MCTDH method
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