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Quantum Chemical Models (Nobel Lecture)

✍ Scribed by John A. Pople


Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
194 KB
Volume
38
Category
Article
ISSN
0044-8249

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Quantum chemical study of ground-state m
✍ Pavel Mach; Jan Urban; Jerzy Leszczynski πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 327 KB πŸ‘ 1 views

The merocyanine 540 MC540 model compounds have been studied using the ab initio Hartree᎐Fock method and the density functional theory. The standard Ž . 6-31G d,p basis set was employed in the calculations. The predicted molecular parameters, dipole moments, and vibrational frequencies reveal the imp