Dissemin is shutting down on January 1st, 2025

Published in

American Chemical Society, The Journal of Physical Chemistry A, 13(111), p. 2602-2609, 2007

DOI: 10.1021/jp068808e

Links

Tools

Export citation

Search in Google Scholar

Equilibrium Structure of Sulfuric Acid

Journal article published in 2007 by J. Demaison ORCID, M. Herman, J. Liévin, H. D. Rudolph
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
  • Must obtain written permission from Editor
  • Must not violate ACS ethical Guidelines
Orange circle
Postprint: archiving restricted
  • Must obtain written permission from Editor
  • Must not violate ACS ethical Guidelines
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

Abstract

The equilibrium structure of the more stable conformer of H2SO4, of C2 symmetry, has been calculated ab initio using the CCSD(T) method and taking into account the core correlation correction. The accuracy of this structure has been checked by comparing it to that of similar molecules and by estimating the effects of basis set enlargement and of diffuse functions. Furthermore, the quadratic, cubic, and quartic force fields have been calculated at the MP2 level of theory using a basis set of triple-zeta quality. The spectroscopic constants derived from the force field are in satisfactory agreement with the experimental ones. The resulting band origins are compared to literature infrared values, including those for overtone and combination bands. Normal modes of vibration are pictured. Using this force field, semiexperimental equilibrium rotational constants are determined which allows us to check the accuracy of the ab initio structure and to refine it using a mixed regression method.