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MD–DIM simulations of the 3Πg(ion-pair)→3Πu(valence) red-shifted transitions of Cl2 in neon matrices by B.L. Grigorenko; A.V. Nemukhin; N.V. Ozhegova is a Physics and Astronomy article available to read on EtoBox.

What is MD–DIM simulations of the 3Πg(ion-pair)→3Πu(valence) red-shifted transitions of Cl2 in neon matrices about?

The mixed quantum-classical molecular dynamics MD calculations with the diatomics-in-molecules DIM interaction potentials have been performed to model the features of the emission spectral bands corresponding to the transition from the ion-pair 3 P state to the valence 3 P state of Cl in neon matrices. The matrix-perturbed potential curves of the trapped Cl g u 2 2 molecule have been evaluated as the corresponding cuts through the Cl @Ne multi-dimensional potential energy surfaces and the numerical calculations of the P Õ TM P Õ band positions and the Franck-Condon factors have been estimated g u along classical trajectories. The results of the simulations show a remarkable resemblance to earlier experimental findings; Ž Y . namely, the matrix environment causes red shifts in the 0, Õ band positions as well as noticeable changes in band intensities.

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Author

B.L. Grigorenko; A.V. Nemukhin; N.V. Ozhegova

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)

Published

1998

Language

EN

Field

Physics and Astronomy (Physical Sciences)