Literature DB >> 16438567

Relativistic small-core energy-consistent pseudopotentials for the alkaline-earth elements from Ca to Ra.

Ivan S Lim1, Hermann Stoll, Peter Schwerdtfeger.   

Abstract

Small-core ten-valence electron energy-consistent scalar- and two-component relativistic pseudopotentials for the alkaline-earth elements from Ca to Ra are presented. The accuracy and reliability of these pseudopotentials are discussed in terms of their ability to reproduce all-electron calculated and experimental dipole polarizabilities and ionization potentials.

Entities:  

Year:  2006        PMID： 16438567     DOI： 10.1063/1.2148945

Source DB:  PubMed          Journal:  J Chem Phys        ISSN： 0021-9606            Impact factor:   3.488


  5 in total

1.  Laser cooling of InF, InCl and InH with an ab initio study.

Authors:  Rong Yang; Bin Tang; XiangYu Han
Journal:  RSC Adv       Date:  2019-10-04       Impact factor: 4.036

2.  Investigation of the RbCa molecule: Experiment and theory.

Authors:  Johann V Pototschnig; Günter Krois; Florian Lackner; Wolfgang E Ernst
Journal:  J Mol Spectrosc       Date:  2015-04       Impact factor: 1.507

3.  Spectroscopy of cold LiCa molecules formed on helium nanodroplets.

Authors:  Günter Krois; Johann V Pototschnig; Florian Lackner; Wolfgang E Ernst
Journal:  J Phys Chem A       Date:  2013-10-01       Impact factor: 2.781

4.  Ab initio theory study of laser cooling of barium monohalides.

Authors:  Rong Yang; Bin Tang; XiangYu Han
Journal:  RSC Adv       Date:  2020-06-02       Impact factor: 4.036

5.  Quantum chemical benchmark databases of gold-standard dimer interaction energies.

Authors:  Alexander G Donchev; Andrew G Taube; Elizabeth Decolvenaere; Cory Hargus; Robert T McGibbon; Ka-Hei Law; Brent A Gregersen; Je-Luen Li; Kim Palmo; Karthik Siva; Michael Bergdorf; John L Klepeis; David E Shaw
Journal:  Sci Data       Date:  2021-02-10       Impact factor: 6.444
  5 in total

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