Search for the Lin0/+1/-1 (n = 5−7) Lowest-Energy Structures Using the ab Initio Gradient Embedded Genetic Algorithm (GEGA). Elucidation of the Chemical …
AN Alexandrova, AI Boldyrev - Journal of chemical theory and …, 2005 - ACS Publications
We report the study of small lithium clusters Li n 0/+ 1/-1 (n= 5− 7), performed via the novel
Gradient Embedded Genetic Algorithm (GEGA) technique and molecular orbital analysis …
Gradient Embedded Genetic Algorithm (GEGA) technique and molecular orbital analysis …
Density functional study of structure and bonding in lithium clusters Lin and their oxides LinO
Density functional (DF) calculations have been performed for lithium clusters Li n and their
monoxides Li n O with up to ten atoms. There are numerous stable structures, and new …
monoxides Li n O with up to ten atoms. There are numerous stable structures, and new …
Lithium cluster anions: photoelectron spectroscopy and ab initio calculations
AN Alexandrova, AI Boldyrev, X Li… - The Journal of …, 2011 - pubs.aip.org
Structural and energetic properties of small, deceptively simple anionic clusters of lithium, Li
n−, n= 3–7, were determined using a combination of anion photoelectron spectroscopy and …
n−, n= 3–7, were determined using a combination of anion photoelectron spectroscopy and …
An ab initio path integral Monte Carlo simulation method for molecules and clusters: Application to and
A novel method for simulating the statistical mechanics of molecular systems in which both
nuclear and electronic degrees of freedom are treated quantum mechanically is presented …
nuclear and electronic degrees of freedom are treated quantum mechanically is presented …
Density functional studies of LiN and LiN+ (N = 2–30) clusters: Structure, binding and charge distribution
N Goel, S Gautam, K Dharamvir - International Journal of …, 2012 - Wiley Online Library
Density functional calculations using B3LYP/6‐311G method have been carried out for small
to medium‐sized lithium clusters (LiN, N= 2–30). The optimized geometries of neutral and …
to medium‐sized lithium clusters (LiN, N= 2–30). The optimized geometries of neutral and …
as a pseudorotating planar cluster
R Kawai, JF Tombrello, JH Weare - Physical Review A, 1994 - APS
A pseudorotating state of Li 5 observed in a recent EPR experiment is investigated using the
local density functional method. The calculated isotropic spin population indicates that a …
local density functional method. The calculated isotropic spin population indicates that a …
Ab initio molecular dynamics of pseudorotating Li5
DA Gibson, EA Carter - Chemical physics letters, 1997 - Elsevier
The geometry of the Li5 cluster has been optimized at the generalized valence bond (GVB)
and complete active space self-consistent field (CASSCF) levels of theory utilizing ab initio …
and complete active space self-consistent field (CASSCF) levels of theory utilizing ab initio …
EPR study of alkali metal atoms in hydrocarbon matrices
R Jones, JA Howard, HA Joly… - Magnetic resonance …, 1995 - Wiley Online Library
A rotating cryostat was used to trap the Group 1 metal atoms in adamantane and
cyclohexane matrices at 77 K. Electron paramagnetic resonance spectra of matrix‐isolated …
cyclohexane matrices at 77 K. Electron paramagnetic resonance spectra of matrix‐isolated …
The chemistry and the geometric and electronic structures of small naked metal clusters prepared using a rotating cryostat and studied by electron paramagnetic …
B Mile, PD Sillman, AR Yacob… - Journal of the Chemical …, 1996 - pubs.rsc.org
A rotating cryostat has been used to generate several new naked metal clusters whose
structures and reactions have been studied by EPR spectroscopy. Most alkali-metal trimers …
structures and reactions have been studied by EPR spectroscopy. Most alkali-metal trimers …
Magnetic characterization of the geometry and chemistry of small metal clusters
B Mile, PD Sillman - Magnetic resonance in chemistry, 1995 - Wiley Online Library
The application of electron paramagnetic resonance (EPR) spectroscopy in determining the
geometric and electronic structures of small naked clusters, Mn, of the alkali and coinage …
geometric and electronic structures of small naked clusters, Mn, of the alkali and coinage …