A simple model for a theoretical study of the spectral line shifts of alkali atoms attached to helium nanodroplets

Modesto-Costa, Lucas; Canuto, Sylvio; Mukherjee, P. K.; Fricke, B.

doi:10.1016/j.cplett.2015.11.002

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2016

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Cited by 3 publications

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“…Recently, the excitation spectra involving s→s transition of Li and Na attached to the surface of He nanodroplets have been well described with nonrelativistic CIS(D) and relativistic density functional methodologies using an asymmetric model cluster [19]. Barranco et al [20] estimated the emission line shifts and line profiles of several alkali atoms in He nanodroplets using density functional theory along with Random Phase Approximation.…”

Section: Introductionmentioning

confidence: 99%

A CASPT2 study of the spectral shift of the resonance emission lines of Rb and Cs embedded in liquid He

Modesto-Costa

Mukherjee

Canuto

2016

Chemical Physics Letters

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Section: Introductionmentioning

confidence: 99%

A CASPT2 study of the spectral shift of the resonance emission lines of Rb and Cs embedded in liquid He

Modesto-Costa

Mukherjee

Canuto

2016

Chemical Physics Letters

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TD-M06-2X insights into the absorption and emission spectra of dichlorvos and its molecularly imprinted recognition by methacrylic acid

Cheng

2016

J Mol Model

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The absorption and emission spectra of dichlorvos and the dichlorvos-MAA complex in methanol, water, and chloroform in the molecularly imprinted recognition were investigated systematically. The M06-2X results revealed that: 1) the hydroxyl groups in polar solvents such as methanol and water may markedly influence the weak interactions, and then alter the adsorption and emission spectra; 2) the electronic excitation in absorption spectra of dichlorvos is dominated by the configuration HOMO → LUMO, but in the most stable dichlorvos-MAA it becomes the ππ* excitation of HOMO → LUMO + 1; 3) Mulliken charges reveal that dichlorvos almost dissociates to Cl and a cation in its S excitation state; 4) the phosphorescence spectra of dichlorvos-MAA are relatively weak. Graphical Abstract The absorption and emission spectra of dichlorvos and the dichlorvos-MAA complex in the molecularly imprinted recognition of dichlorvos were investigated systematically in methanol, water, and chloroform as solvents.

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Absorption and emission spectroscopic characteristics of dipterex and its molecularly imprinted recognition: A TD-DFT investigation

Cheng

Zhao

et al. 2016

Chemical Physics Letters

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A simple model for a theoretical study of the spectral line shifts of alkali atoms attached to helium nanodroplets

Cited by 3 publications

References 47 publications

A CASPT2 study of the spectral shift of the resonance emission lines of Rb and Cs embedded in liquid He

A CASPT2 study of the spectral shift of the resonance emission lines of Rb and Cs embedded in liquid He

TD-M06-2X insights into the absorption and emission spectra of dichlorvos and its molecularly imprinted recognition by methacrylic acid

Absorption and emission spectroscopic characteristics of dipterex and its molecularly imprinted recognition: A TD-DFT investigation

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