Spectral simulations of polar diatomic molecules immersed in He clusters: application to the ICl (X) molecule

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Spectral simulations of polar diatomic molecules immersed in He clusters: application to the ICl (X) molecule

A recently developed quantum-chemistry-like methodology to study molecules solvated in atomic clusters is applied to the ICl (iodine chloride) polar diatomic molecule immersed in clusters of He atoms. The atoms of the solvent clusters are treated as the ‘electrons’ and the solvated molecule as a structured ‘nucleus’ of the combined solvent-solute system. The helium–helium and helium-dopant inte...

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extensions of some polynomial inequalities to the polar derivative

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The van der Waals potential energy surfaces and structures of He–ICl and Ne–ICl clusters

The potential energy surfaces of the ground electronic state of rare gas interhalogen van der Waals molecules, Rg–ICl ~Rg5He, Ne!, are calculated at CCSD~T! ~coupled cluster using single and double excitations with a noniterative perturbation treatment of triple excitations! level of theory. Calculations have been performed with specific augmented correlation consistent basis sets for the noble...

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electronic spectral line shape of a diatomic molecule

the electronic absorption spectral line shape of a diatomic molecule with harmonic potential curves is calculated using the time correlation function formalism. both the equilibrium shift and the frequency shift of the two linking electronic states ate taken into account. the spectrum is also calculated using the cumulated expansion which is related to the correlation function of the time-depen...

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ژورنال

عنوان ژورنال: Physica Scripta

سال: 2007

ISSN: 0031-8949,1402-4896

DOI: 10.1088/0031-8949/76/3/n15