2024-03-29T12:48:11Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/1346892020-10-27T13:48:05Zcom_10261_14181com_10261_4col_10261_14182
DIGITAL.CSIC
author
Lara Castells, María Pilar de
author
Aguirre, Néstor F.
author
Delgado Barrio, Gerardo
author
Villarreal, Pablo
author
Mitrushchenkov, Alexander O.
funder
Centro de Supercomputación de Galicia
funder
Comisión Interministerial de Ciencia y Tecnología, CICYT (España)
funder
Ministerio de Ciencia e Innovación (España)
funder
Consejo Superior de Investigaciones Científicas (España)
2016-07-12T08:20:24Z
2016-07-12T08:20:24Z
2015-01-22
AIP Conference Proceedings 1642: 69- 80 (2015)
http://hdl.handle.net/10261/134689
10.1063/1.4906632
http://dx.doi.org/10.13039/501100007273http://dx.doi.org/10.13039/501100004837http://dx.doi.org/10.13039/501100003339
An efficient full-configuration-interaction ¿nuclear orbital¿ treatment was developed as a benchmark quantum-chemistry-like method to calculate, ground and excited, fermionic ¿solvent¿ wave-functions and applied to 3HeN clusters with atomic or molecular impurities [J. Chem. Phys. (Communication) 125, 221101 (2006)]. The main difficulty in handling doped 3HeN clusters lies in the Fermi-Dirac nuclear statistics, the wide amplitudes of the He-dopant and He-He motions, and the hard-core He-He interaction at short distances. This paper overviews the theoretical approach and its recent applications to energetic, structural and spectroscopic aspects of different dopant-3HeN clusters. Preliminary results by using the latest version of the FCI-NO computational implementation, to bosonic Cl2(X)-(4He)N clusters, are also shown. © 2015 AIP Publishing
eng
openAccess
Full Configuration Interaction
Quantum solvents
Electronic structure
Raman spectra
Microscopic superfluidity
Potential energy surfaces
Weakly bounded clusters
He
nanodroplets
A full-configuration-interaction nuclear orbital approach and application for doped He clusters
artículo
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URL
https://digital.csic.es/bitstream/10261/134689/1/Afull0001.pdf
File
MD5
46f15c30f186ca7c0242489727316297
10443620
application/pdf
Afull0001.pdf