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Quantum-mechanical calculation of the dipole moments of nitroanilines and nitrophenols

✍ Scribed by A. E. Lutskii; V. I. Minkin; N. I. Gorokhova


Publisher
SP MAIK Nauka/Interperiodica
Year
1972
Tongue
English
Weight
136 KB
Volume
12
Category
Article
ISSN
0022-4766

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MCSCF and CI calculations of the dipole
✍ Joop H. van Lenthe; Jos L. M. Smits πŸ“‚ Article πŸ“… 2010 πŸ› Elsevier Science 🌐 English βš– 196 KB

## 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 di