The potential energy surface for the oxywater radical cation transformation to hydrogen peroxide radical cation studied by density functional theory and ab initio methods. Are hybrid density functional methods as accurate as coupled-cluster ab initio methods?-Reference-Cited by-同舟云学术

The potential energy surface for the oxywater radical cation transformation to hydrogen peroxide radical cation studied by density functional theory and ab initio methods. Are hybrid density functional methods as accurate as coupled-cluster ab initio methods?

Published:1997-08 Issue:1-2 Volume:401 Page:45-54
ISSN:0166-1280
Container-title:Journal of Molecular Structure: THEOCHEM
language:en
Short-container-title:Journal of Molecular Structure: THEOCHEM

Author:

Jursic Branko S.

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Biochemistry

Reference70 articles.

1. Density functional Gaussian-type orbital approach in theoretical study of S2F2 isomerization

2. A study of nitrogen oxides by using density functional theory and their comparison with ab initio and experimental data

3. Density functional calculations of difluorodiazete structures with Gaussian-orbital-type approach

4. Theoretical investigation of F2NNO and F2NNO2 with density functional theory methods

5. Theoretical investigation ofcis- andtrans-nitric oxide dimers with ab initio and density functional Gaussian-type orbital approach

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