Literature DB >> 17696327

Atomic correlation energy from the electron density at the nucleus.

Shubin Liu1, Robert G Parr.   

Abstract

Ground-state atomic correlation energies, and their kinetic energy and potential energy components, are shown to be well-represented by empirical formulas of the form CNrho(0)Z(-gamma), where C and gamma are constants that are largely invariant within various sets of atoms and positive ions, Z is the atomic number, N is the number of electrons, and rho(0) is the electron density at the nucleus. Results are given for neutral atoms, singly charged positive ions, and many isoelectronic series-315 atomic species in all.

Entities:  

Year:  2007        PMID: 17696327     DOI: 10.1021/jp073322z

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN: 1089-5639            Impact factor:   2.781


  3 in total

1.  Exploring the origin of the internal rotational barrier for molecules with one rotatable dihedral angle.

Authors:  Shubin Liu; Niranjan Govind; Lee G Pedersen
Journal:  J Chem Phys       Date:  2008-09-07       Impact factor: 3.488

2.  Steric, quantum, and electrostatic effects on S(N)2 reaction barriers in gas phase.

Authors:  Shubin Liu; Hao Hu; Lee G Pedersen
Journal:  J Phys Chem A       Date:  2010-05-13       Impact factor: 2.781

3.  Density functional studies on photophysical properties and chemical reactivities of the triarylboranes: effect of the constraint of planarity.

Authors:  Jun-Ling Jin; Hai-Bin Li; Tian Lu; Yu-Ai Duan; Yun Geng; Yong Wu; Zhong-Min Su
Journal:  J Mol Model       Date:  2013-05-25       Impact factor: 1.810

  3 in total

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