Sample records for FUERZAS INTERATOMICAS (interatomic forces)
from WorldWideScience.org

Sample records 1 - 4 shown.



1

Exact, Born–Oppenheimer, and quantum-chemistry-like calculations in helium clusters doped with light molecules: The He2N2(X) system

Roncero, Octavio; Lara Castells, M. Pilar de; Delgado Barrio, Gerardo; Villarreal, Pablo; Stoecklin, T.

9 pages, 2 figures, 4 tables.-- PACS nrs.: 34.20.-b; 31.50.-x; 31.15.A-; 33.15.Mt; 33.20.Vq; 36.40.-c. | Helium clusters doped with diatomic molecules, He(N)–BC, have been recently studied by means of a quantum-chemistry-like approach. The model treats He atoms as “electrons” and dopants as “nuclei”...

DRIVER (Spanish)

2

Exact, Born–Oppenheimer, and quantum-chemistry-like calculations in helium clusters doped with light molecules: The He2N2(X) system

Roncero, Octavio; Lara Castells, M. Pilar de; Delgado Barrio, Gerardo; Villarreal, Pablo; Stoecklin, T.; Voronin, A.; Rayez, J. C.
2008-04-29

Digital.CSIC (Spain)

3

An inversion technique for the calculation of embedding potentials

Roncero, Octavio; Lara Castells, M. Pilar de; Villarreal, Pablo; Flores, F.; Ortega, J.; Paniagua, Miguel

12 pages, 9 figures.-- PACS nrs.: 31.15.eg; 33.15.Bh; 31.15.xr; 31.15.vn; 31.50.Df; 34.20.Cf. | A new embedding method to include local correlation in large systems is proposed. In this method the density of the whole system, calculated via density functional theory approaches, is partitioned in two...

DRIVER (Spanish)

4

An inversion technique for the calculation of embedding potentials

Roncero, Octavio; Lara Castells, M. Pilar de; Villarreal, Pablo; Flores, F.; Ortega, J.; Paniagua, Miguel; Aguado, Alfredo
2008-11-10

Digital.CSIC (Spain)