Journal
STRUCTURAL CHEMISTRY
Volume 22, Issue 2, Pages 337-343Publisher
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11224-010-9714-7
Keywords
Maleic anhydride; Semi-experimental equilibrium rotational constants; Semi-experimental equilibrium structure; Structure from CCSD(T) calculations; MP2/cc-pVTZ calculations of quadratic, cubic, and semi-diagonal quartic force fields; Rovibrational corrections to rotational constants; Anharmonic frequencies
Funding
- Dr. Barbara Mez-Starck Foundation
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The quadratic, cubic, and semi-diagonal quartic force fields of maleic anhydride have been calculated at the MP2 level of theory employing the cc-pVTZ basis set. The spectroscopic constants derived from the force field are in excellent agreement with the corresponding experimental values. The semi-experimental equilibrium structure has been derived from experimental ground state rotational constants and rovibrational corrections calculated from the cubic force field. This semi-experimental equilibrium structure is in excellent agreement with the ab initio structures computed at the CCSD(T) level of theory and it is closer to the ab initio structure than the purely experimental (or empirical) structures r (0), r (m) ((1)) , and r (m) ((2)) obtained by microwave spectroscopy as well as the equilibrium structure derived from gas-phase electron diffraction data.
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