JCP Nameplate
  • Volume/Page
  • Keyword
  • DOI
  • Citation
  • Advanced
   
 
 
 

You Tube Flickr Twitter UniPHY Group iResearch App Facebook

Journal of Chemical Physics / Volume 113 / Issue 19 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 113, 8430 (2000); http://dx.doi.org/10.1063/1.1318749 (4 pages)

Relative energies of the C2H2S2 isomers 1,2-dithiete and dithioglyoxal: Peculiar basis set dependencies of density functional theory and ab initio methods

Alexey Timoshkin and Gernot Frenking

Fachbereich Chemie der Philipps-Universität, Hans-Meerwein-Strasse, D-35032 Marburg, Germany

(Received 1 August 2000; accepted 24 August 2000)

Ab initio calculations at the levels of Hartree–Fock (HF), second order Møller–Plesset perturbation theory (MP2), coupled-cluster theory with singles, doubles, and estimated triple excitations [CCSD(T)], and density functional theory (DFT) using the functionals B3LYP and B3PW91 of the relative energies of the C2H2S2 isomers 1,2-dithiete (2a), and dithioglyoxal (2b) show a peculiar dependence of the results on the f-type polarization functions. The ab initio calculations with 6-31G(nd) basis sets with n = 1–3 incorrectly predict that 2a is higher in energy than 2b. The relative energies at the MP2 and CCSD(T) levels change by more than 6 kcal/mol in favor of 2a if the basis set is augmented by one set of f functions. The DFT calculations also give a higher stability of 2a relative to 2b if f functions are included in the basis sets, but the change in the relative energy is only ∼2 kcal/mol. The large change in the relative energies which are calculated at MP2 and CCSD(T) are mainly due to the functions at sulfur, while the effect of the f functions in the DFT calculations is mainly due to the f functions at carbon. © 2000 American Institute of Physics.

© 2000 American Institute of Physics

RELATED DATABASES

To view database links for this article, you need to log in.

KEYWORDS and PACS

Keywords

organic compounds, density functional theory, ab initio calculations, HF calculations, perturbation theory, coupled cluster calculations, isomerism

PACS

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.1318749

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    J. D. Goddard and G. Orlova, J. Chem. Phys. 111, 7705 (1999)JCPSA6000098000007005612000001.

    A. D. Becke, J. Chem. Phys. 98, 5648 (1993)JCPSA6000098000007005648000001.

    J. P. Perdew, K. Burke, and Y. Wang, Phys. Rev. B 54, 16533 (1996).


For access to citing articles, you need to log in.


Close

Google Calendar

ADVERTISEMENT

Your Recent History Recent History Help

Recently Viewed

  1. Relative energies of the C2H2S2 isomers 1,2-dithiete and dithioglyoxal: Peculiar basis set dependencies of density functional theory and ab initio methods
  2. Dynamic mechanical response of polymer networks
  3. Self-consistent field theory of twist grain boundaries in block copolymers
  4. Analysis of “equation of state” for supercooled liquid
  5. Symmetric diblock copolymer thin films confined between homogeneous and patterned surfaces: Simulations and theory
Go to AIP Home
Copyright © American Institute of Physics
close