4s to 5s and 4p photoexcitation dynamics of K atoms from the surface of helium nanodroplets: a theoretical study

2019 ◽  
Vol 21 (7) ◽  
pp. 3626-3636 ◽  
Author(s):  
Maxime Martinez ◽  
François Coppens ◽  
Manuel Barranco ◽  
Nadine Halberstadt ◽  
Martí Pi
Keyword(s):  
Superfluid Helium ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Method ◽  
Potassium Atom ◽  
Functional Method ◽  
Time Dependent ◽  
Spin Orbit ◽  
Helium Nanodroplets

We study the photodissociation of the potassium atom from a superfluid helium nanodroplet upon 5s 2S or 4p 2P excitation using the time-dependent helium density functional method (He-TDDFT). The results show possible K spin–orbit relaxation.

A theoretical study of the structures and chemical bonds of neptunium (III) molecules by a density functional method

2014 ◽  
Vol 68 (10) ◽  
Author(s):  
Yao-Peng Yin ◽  
Chen-Zhong Dong ◽  
Lei-Qiang Du ◽  
Fang-Xian Wu ◽  
Xiao-Bin Ding
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Method ◽  
Functional Method ◽  
Chemical Bonds

scholarly journals Excited Multiplets of Eu in GaN

2011 ◽  
Vol 1290 ◽  
Author(s):  
Ben Hourahine
Keyword(s):  
Rare Earth ◽  
Density Functional ◽  
Density Functional Method ◽  
Relative Energy ◽  
Functional Method ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Excitation Mechanism ◽  
Empirical Density ◽  
Semi Empirical

ABSTRACTA method to calculate the multiplet states of lanthanide impurities in solids is presented. This approach is based on a semi-empirical density functional method which includes corrections to account for the correlation and spin-orbit coupling of the 4f electrons. Specific multiplet states of the rare earth are produced by constraining the system. This approach is then used to investigate some of the properties of substitutional europium impurities in gallium nitride, reproducing the relative energy of two multiplets, and discussing a potential excitation mechanism for these centers.

THEORETICAL INVESTIGATION OF O2 AND H2O CO-ADSORPTION ON CumCon(m+n=2∼7) CLUSTERS

2019 ◽  
Vol 26 (09) ◽  
pp. 1950064
Author(s):  
PEIYING HUO ◽  
XIURONG ZHANG ◽  
ZHICHENG YU ◽  
KUN GAO
Keyword(s):  
Charge Transfer ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Theoretical Study ◽  
Co Adsorption ◽  
Density Functional Method ◽  
Functional Method

A theoretical study was carried out of CumCon-O2-H2O ([Formula: see text]) clusters using density functional method. The results indicate that O2 and H2O molecules are adsorbed at top sites. The presence of H2O promotes more charge transfer to anti-bonding orbitals of O2 molecules which can lead to the elongation of O–O bond. And the effect of charge transfer suggests the occurrence of chemisorption. Comparison between CumCon-O2 and CumCon-O2-H2O, PDOS are also discussed.

A new time-dependent density-functional method for molecular plasmonics: Formalism, implementation, and the Au144(SH)60case study

2016 ◽  
Vol 116 (21) ◽  
pp. 1603-1611 ◽  
Author(s):  
Oscar Baseggio ◽  
Martina De Vetta ◽  
Giovanna Fronzoni ◽  
Mauro Stener ◽  
Alessandro Fortunelli
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Time Dependent ◽  
Dependent Density ◽  
New Time

Theoretical study on the sandwich clusters of Nan(COT)m by density functional method

2000 ◽  
Vol 257 (1) ◽  
pp. 21-28 ◽  
Author(s):  
Ju-Guang Han ◽  
Wen-Min Pang ◽  
Yun-Yu Shi
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Method ◽  
Functional Method
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