Search results for "Helium atom"
showing 6 items of 6 documents
Small Clusters Made of Helium Atoms
2003
Helium atoms interact very weakly through a van der Waals potential. Nevertheless, they are able to form aggregates or drops with a small number of atoms. This work analyzes the stability of clusters made of 4He atoms, of bosonic nature, clusters made of 3He atoms, of fermionic nature and also mixed aggregates with both kinds of constituents. Some of these drops are predicted to be unstable.
3 He NMR: from free gas to its encapsulation in fullerene
2013
The (3)He nuclear magnetic shieldings were calculated for single helium atom, its dimer, simple models of fullerene cages (He@Cn), and single wall carbon nanotubes. The performances of several levels of theory (HF, MP2, DFT-VSXC, CCSD, CCSD(T), and CCSDT) were tested. Two sets of polarization-consistent basis sets were used (pcS-n and aug-pcS-n), and an estimate of (3)He nuclear magnetic shieldings in the complete basis set limit using a two-parameter fit was established. Theoretical (3)He results reproduced accurately previously reported theoretical values for helium gas, dimer, and helium probe inside several fullerene cages. Excellent agreement with experimental values was achieved. (3)H…
3 He NMR studies on helium-pyrrole, helium-indole, and helium-carbazole systems: a new tool for following chemistry of heterocyclic compounds
2014
The 3He nuclear magnetic shieldings were calculated for free helium atom and He–pyrrole, He–indole, and He–carbazole complexes. Several levels of theory, including Hartree–Fock (HF), Second-order Moller-Plesset Perturbation Theory (MP2), and Density Functional Theory (DFT) (VSXC, M062X, APFD, BHandHLYP, and mPW1PW91), combined with polarization-consistent pcS-2 and aug-pcS-2 basis sets were employed. Gauge-including atomic orbital (GIAO) calculated 3He nuclear magnetic shieldings reproduced accurately previously reported theoretical values for helium gas. 3He nuclear magnetic shieldings and energy changes as result of single helium atom approaching to the five-membered ring of pyrrole, indo…
Time-dependent effects in the nonsequential ionization of helium at various wavelengths
2000
Calculations of the double ionization of a model 1D helium atom interacting with an intense short laser pulse are presented. A substantial signature of nonsequential double ionization is found for all the wavelengths that are considered, from 248 nm to 1064 nm, provided that sufficiently short pulses are employed. We show how one can modify the size of the “knee” structure of the double ionization yield curve by varying the laser pulse duration. The underlying mechanism of the correlated double electron ejection is investigated and discussed.
Method and basis set dependence of the NICS indexes of aromaticity for benzene
2018
The role of theory level in prediction of benzene magnetic indexes of aromaticity is analysed and compared with calculated nuclear magnetic shieldings of 3 He used as NMR probe. Three closely related nucleus-independent chemical shift (NICS) based indexes were calculated for benzene at SCF-HF, MP2, and DFT levels of theory and the impact of basis set on these quantities was studied. The changes of benzene NICS(0), NICS(1), and NICS(1)zz parameters calculated using SCF-HF, MP2 and several density functionals were within 1 to 3 ppm. Similar deviations between magnetic indexes of aromaticity were observed for values calculated with selected basis sets. Only very small effect of polar solvent o…
The effect of dynamical screening on helium (e, 3e) differential cross-sections
2005
A simplified derivation of dynamic screening in the case of three Coulomb-interacting particles in the continuum is given and applied to describe the shapes of multi-differential cross-sections for the (e, 3e) process on the helium atom in which the incident fast electron is treated in first-order Born approximation. A very good agreement with experimental multi-differential cross-sections is obtained for two slow ejected electrons (specifically both electrons have 5 eV) but the strategy appears to be breaking down at intermediate emission energies.