Bosonic helium clusters doped by alkali metal cations: interaction forces and analysis of their most stable structures

Date

2007-07-01

Author

Marinetti, F.
Coccia, E.
Bodo, E.
Gianturco, F. A.
Yurtsever, E.
Yurtsever, M.
Yıldırım, Erol

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

202
views

0
downloads

Ab initio potentials are computed for alkali metal cationic partners interacting with He-4 and an overall many-body potential is constructed for each of the ionic dopants in helium clusters. The structures are then obtained via a genetic algorithm approach and results compared with Basin-Hopping Monte Carlo simulations. The classical arrangements are analyzed and quantum effects discussed in comparison with what has been found with Diffusion Monte Carlo calculations. Further corrections to the classical picture by including three-body forces and radial delocalization of the helium adatoms are also considered and their effects analyzed.

Subject Keywords

Physical and Theoretical Chemistry

URI

https://hdl.handle.net/11511/46326

Journal

THEORETICAL CHEMISTRY ACCOUNTS

DOI

https://doi.org/10.1007/s00214-006-0240-z

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

Bosonic helium droplets with cationic impurities: Onset of electrostriction and snowball effects from quantum calculations Coccia, E.; Bodo, E.; Marinetti, F.; Gianturco, F. A.; Yıldırım, Erol; Yurtsever, M.; Yurtsever, E. (AIP Publishing, 2007-03-28) Variational Monte Carlo and diffusion Monte Carlo calculations have been carried out for cations such as Li(+), Na(+), and K(+) as dopants of small helium clusters over a range of cluster sizes up to about 12 solvent atoms. The interaction has been modeled through a sum-of-potential picture that disregards higher order effects beyond atom-atom and atom-ion contributions. The latter were obtained from highly correlated ab initio calculations over a broad range of interatomic distances. This study focuses on ...
Excitation Localization/Delocalization Isomerism in a Strongly Coupled Covalent Dimer of 1,3-Diphenylisobenzofuran Schrauben, Joel N.; Akdağ, Akın; Wen, Jin; Havlas, Zdenek; Ryerson, Joseph L.; Smith, Millie B.; Michl, Josef; Johnson, Justin C. (American Chemical Society (ACS), 2016-05-26) Two isomers of both the lowest excited singlet (S-1) and triplet (T-1) states of the directly para, para'-connected covalent dimer of the singlet-fission chromophore 1,3-diphenylisobenzofuran have been observed. In one isomer, excitation is delocalized over both halves of the dimer, and in the other, it is localized on one or the other half. For a covalent dimer in solution, such "excitation isomerism" is extremely rare. The vibrationally relaxed isomers do not interconvert, and their photophysical properti...
Dielectric Properties of Ethanol and Gasoline Mixtures by Terahertz Spectroscopy and an Effective Method for Determination of Ethanol Content of Gasoline ARIK, Enis; Altan, Hakan; Esentürk, Okan (American Chemical Society (ACS), 2014-05-01) Investigation of frequency dependent permittivity of mixture solutions provides information on the role of intermolecular interactions on relaxation processes of solvent and solute molecules. In this study the dielectric properties of ethanol/gasoline mixtures in the terahertz spectral region are investigated. Frequency dependent absorption coefficients, refractive indices, and complex permittivities of pure ethanol and gasoline, and their mixtures at varying ethanol volume percentages (v/v %) are reported....
Quantum chemical treatment of nitroguanidine and its mono ionic forms

Türker, Burhan Lemi (Elsevier BV, 2004-07-26)

Nitroguanidine and its mono ionic forms have been subjected to AM1 (UHF) type semiempirical as well as 6-31G** (UHF) type ab initio molecular orbital calculations. The stability order has been found to be anion > neutral > cation. The calculations have revealed that contrary to some other explosive chemicals, the charge development are accompanied by only moderate changes in bond lengths and bond angles in the case of nitroguanidine.
STRUCTURAL STABILITY AND ENERGETICS OF AS, SB AND BI MICROCLUSTERS - EMPIRICAL MANY-BODY POTENTIAL-ENERGY FUNCTION CALCULATION Katırcıoğlu, Şenay (Elsevier BV, 1991-08-09) The structural stability and energetics of As, Sb and Bi microclusters having 3-7 atoms have been investigated by using a recently developed empirical many-body potential energy function (PEF), which comprises two- and three-body atomic interactions. The PEF satisfies both bulk cohesive energy per atom and bulk structural stability exactly. It has been found that the most stable structures of As3, Sb3 and Sb4 microclusters are in linear form with D-infinity-h symmetry, Bi7 is in hexagonal pyramid form with ...

Citation Formats

F. Marinetti et al., “Bosonic helium clusters doped by alkali metal cations: interaction forces and analysis of their most stable structures,” THEORETICAL CHEMISTRY ACCOUNTS, pp. 53–65, 2007, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/46326.