An optimized full-configuration-interaction nuclear orbital approach to a "hard-core" interaction problem: application to (3He)(N)-Cl2(B) clusters (N < or = 4)

The Journal of Chemical Physics
M P de Lara-CastellsAlexander O Mitrushchenkov

Abstract

An efficient full-configuration-interaction nuclear orbital treatment has been recently developed as a benchmark quantum-chemistry-like method to calculate ground and excited "solvent" energies and wave functions in small doped DeltaE(est) clusters (N < or = 4) [M. P. de Lara-Castells, G. Delgado-Barrio, P. Villarreal, and A. O. Mitrushchenkov, J. Chem. Phys. 125, 221101 (2006)]. Additional methodological and computational details of the implementation, which uses an iterative Jacobi-Davidson diagonalization algorithm to properly address the inherent "hard-core" He-He interaction problem, are described here. The convergence of total energies, average pair He-He interaction energies, and relevant one- and two-body properties upon increasing the angular part of the one-particle basis set (expanded in spherical harmonics) has been analyzed, considering Cl(2) as the dopant and a semiempirical model (T-shaped) He-Cl(2)(B) potential. Converged results are used to analyze global energetic and structural aspects as well as the configuration makeup of the wave functions, associated with the ground and low-lying "solvent" excited states. Our study reveals that besides the fermionic nature of (3)He atoms, key roles in determining total bi...Continue Reading

References

Aug 10, 1992·Physical Review Letters·S GoyalG Scoles
Sep 21, 2002·Science·Jian TangWolfgang Jäger
Mar 14, 2003·Physical Review Letters·F PaesaniK B Whaley
Jul 23, 2004·The Journal of Chemical Physics·Paolo CazzatoStefano Baroni
Aug 5, 2004·The Journal of Chemical Physics·D López-DuránJ Jellinek
Aug 12, 2004·The Journal of Chemical Physics·Saverio MoroniPierre-Nicholas Roy
Aug 25, 2004·Physical Review Letters·D López-DuránJ Jellinek
Jan 11, 2005·The Journal of Chemical Physics·A García-Vela
Jun 22, 2005·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Cono Di PaolaJulius Jellinek
Mar 4, 2006·The Journal of Chemical Physics·Yunjie XuPierre-Nicholas Roy
Jul 26, 2006·The Journal of Chemical Physics·Alvaro ValdésGerardo Delgado-Barrio
Dec 13, 2006·Physical Review Letters·A R W McKellarWolfgang Jäger
Dec 21, 2006·The Journal of Chemical Physics·M P de Lara-CastellsA O Mitrushchenkov
Jun 17, 2008·The Journal of Chemical Physics·Zheng LiHua Guo
Jul 17, 2008·Angewandte Chemie·J Peter Toennies, Andrey F Vilesov
Dec 31, 2008·Physical Review Letters·L A SurinW Jäger
Nov 10, 2009·The Journal of Chemical Physics·R GuardiolaM Barranco

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Citations

May 19, 2011·The Journal of Physical Chemistry. a·Ricardo Pérez de TudelaErsin Yurtsever
Apr 19, 2013·Physical Chemistry Chemical Physics : PCCP·Néstor F AguirreMaría Pilar de Lara-Castells
May 17, 2013·The Journal of Chemical Physics·Néstor F AguirreMaría Pilar de Lara-Castells
Aug 18, 2018·Physical Chemistry Chemical Physics : PCCP·María Pilar de Lara-Castells, Alexander O Mitrushchenkov
Mar 22, 2014·Reports on Progress in Physics·Tao Zeng, Pierre-Nicholas Roy
May 18, 2020·The Journal of Chemical Physics·Martí PiManuel Barranco
Oct 21, 2017·Physical Chemistry Chemical Physics : PCCP·María Pilar de Lara-CastellsRicardo Fernández-Perea
Dec 22, 2020·Physical Chemistry Chemical Physics : PCCP·María Pilar de Lara-Castells, Alexander O Mitrushchenkov
Jun 10, 2020·The Journal of Physical Chemistry Letters·María Pilar de Lara-Castells, Alexander O Mitrushchenkov

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