Metal ion modeling using classical mechanics
Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …
biochemistry, and materials science. With computational tools increasingly becoming …
Superfluid helium droplets: a uniquely cold nanomatrix for molecules and molecular complexes
Herein, recent experiments on the spectroscopy and chemical reactions of molecules and
complexes embedded in helium droplets are reviewed. In the droplets, a high spectroscopic …
complexes embedded in helium droplets are reviewed. In the droplets, a high spectroscopic …
Unimolecular Reaction Dynamics: Theory and Experiments
T Baer - 1996 - academic.oup.com
This book provides a penetrating and comprehensive description of energy selected
reactions from a theoretical as well as experimental view. Three major aspects of …
reactions from a theoretical as well as experimental view. Three major aspects of …
New combining rules for rare gas van der Waals parameters
M Waldman, AT Hagler - Journal of computational chemistry, 1993 - Wiley Online Library
New combining rules are proposed for the well depth, ϵ, and interaction distance, σ,
describing nonbonded interatomic forces for rare gas pair interactions. Concepts underlying …
describing nonbonded interatomic forces for rare gas pair interactions. Concepts underlying …
Inadequacy of the Lorentz-Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation
J Delhommelle, P Millié - Molecular Physics, 2001 - Taylor & Francis
Though molecular beam experiments have revealed deficiencies in the Lorentz-Berthelot
combining rules, these rules are still used widely to parametrize effective pair potential …
combining rules, these rules are still used widely to parametrize effective pair potential …
The van der Waals potentials between all the rare gas atoms from He to Rn
The interatomic potentials between members of the rare gas family of atoms provide the
largest class of chemically identical atoms which interact via van der Waals potentials. 1, 2 …
largest class of chemically identical atoms which interact via van der Waals potentials. 1, 2 …
A new determination of the ground state interatomic potential for He2
RA Aziz, FRW McCourt, CCK Wong - Molecular Physics, 1987 - Taylor & Francis
A simple accurate potential of the HFD-B form, which appears to be the best characterization
of the He-He interaction constructed to date, is presented. It has been fitted to low …
of the He-He interaction constructed to date, is presented. It has been fitted to low …
Successive capture and coagulation of atoms and molecules to small clusters in large liquid helium clusters
M Lewerenz, B Schilling, JP Toennies - The Journal of chemical …, 1995 - pubs.aip.org
The multiple pickup of up to 30 foreign particles by large (N≳ 103 atoms) liquid helium
clusters and the formation of clusters of the foreign particles within the helium cluster has …
clusters and the formation of clusters of the foreign particles within the helium cluster has …
Ground state potential energy curves for and A coupled-cluster study
SM Cybulski, RR Toczyłowski - The Journal of Chemical Physics, 1999 - pubs.aip.org
Potential energy curves for three homonuclear (He 2, Ne 2, Ar 2) and three heteronuclear
(He–Ne, He–Ar, Ne–Ar) rare gas dimers are presented. The curves were calculated using …
(He–Ne, He–Ar, Ne–Ar) rare gas dimers are presented. The curves were calculated using …
Generalized correlations in terms of polarizability for van der Waals interaction potential parameter calculations
General correlations between van der Waals interaction potential parameters and
polarizabilities of the interacting neutral–neutral partners of any nature are presented and …
polarizabilities of the interacting neutral–neutral partners of any nature are presented and …