Literature DB >> 15836305

All-electron and relativistic pseudopotential studies for the group 1 element polarizabilities from K to element 119.

Ivan S Lim1, Peter Schwerdtfeger, Bernhard Metz, Hermann Stoll.   

Abstract

Two-component and scalar relativistic energy-consistent pseudopotentials for the group 1 elements from K to element 119 are presented using nine electrons for the valence space definition. The accuracy of such an approximation is discussed for dipole polarizabilities and ionization potentials obtained at the coupled-cluster level as compared to experimental and all-electron Douglas-Kroll results.

Entities:  

Year:  2005        PMID： 15836305     DOI： 10.1063/1.1856451

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


  9 in total

1.  Microhydration of caesium compounds: Cs, CsOH, CsI and Cs₂I₂ complexes with one to three H₂O molecules of nuclear safety interest.

Authors:  Mária Sudolská; Laurent Cantrel; Ivan Cernušák
Journal:  J Mol Model       Date:  2014-04-09       Impact factor: 1.810

2.  Roaming pathways and survival probability in real-time collisional dynamics of cold and controlled bialkali molecules.

Authors:  Jacek Kłos; Qingze Guan; Hui Li; Ming Li; Eite Tiesinga; Svetlana Kotochigova
Journal:  Sci Rep       Date:  2021-05-19       Impact factor: 4.379

3.  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

4.  Rydberg states of alkali atoms on superfluid helium nanodroplets: inside or outside?

Authors:  Johann V Pototschnig; Florian Lackner; Andreas W Hauser; Wolfgang E Ernst
Journal:  Phys Chem Chem Phys       Date:  2017-06-07       Impact factor: 3.676

5.  Protactinium and the intersection of actinide and transition metal chemistry.

Authors:  Richard E Wilson; Stephanie De Sio; Valérie Vallet
Journal:  Nat Commun       Date:  2018-02-12       Impact factor: 14.919

6.  Considerable matrix shift in the electronic transitions of helium-solvated cesium dimer cation Cs2He.

Authors:  Lorenz Kranabetter; Nina K Bersenkowitsch; Paul Martini; Michael Gatchell; Martin Kuhn; Felix Laimer; Arne Schiller; Martin K Beyer; Milan Ončák; Paul Scheier
Journal:  Phys Chem Chem Phys       Date:  2019-11-08       Impact factor: 3.676

7.  Joint Raman spectroscopic and quantum chemical analysis of the vibrational features of Cs2RuO4.

Authors:  M Naji; F Di Lemma; A Kovács; O Beneš; D Manara; J-Y Colle; G Pagliosa; P Raison; R J M Konings
Journal:  J Raman Spectrosc       Date:  2015-04-28       Impact factor: 3.133

8.  Long-range versus short-range effects in cold molecular ion-neutral collisions.

Authors:  Alexander D Dörfler; Pascal Eberle; Debasish Koner; Michał Tomza; Markus Meuwly; Stefan Willitsch
Journal:  Nat Commun       Date:  2019-11-28       Impact factor: 14.919

9.  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
  9 in total

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