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MCSCF and CI calculations of the dipole moment of cyclopropene

✍ Scribed by Joop H. van Lenthe; Jos L. M. Smits

Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
196 KB
Volume
99
Category
Article
ISSN
0165-0513

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✦ Synopsis

Abstract

Hartree‐Fock calculations lead to a dipole moment of cyclopropene opposite to that derived from experiments. We present MCSCF and CI calculations performed on a split valence basis set level in order to investigate the influence of correlation. Since the MCSCF and CI results scarcely differ from the Hartree‐Fock results, we conclude that the theoretically assigned polarity is the correct one.

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MCSCF+MRCI calculation of diagonal and transition dipole moments in CuCl
✍ A. Ramirez-Solis; J. Schamps; J.M. Delaval πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 369 KB

The zeroth-and first-order (Moller-Plesset) MRCI wavefunctions for the nine lowest-lying electronic states of CuCI are used to calculate diagonal and transition dipole moments. For the diagonal dipole moments the MCSCF molecular orbitals were used, thus leading to accurate results. In the case of tr