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SURVEYS OK DIGITAL COMPUTER COMPUTATIONS IN PROGRESS
SPECTROSCOPY AND RELATED STUDIES
Recent Progress In Theoretical Computations
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2pac absorption acceptor analysis anthracene approximation atomic orbitals Attn bands basis functions basis set benzene best atom Best minimal LCAO bond C. C. J. Roothaan calculations carbon charge transfer charge-transfer Chem Chemistry University Clementi coefficients complexes computed configuration conjugation corresponding dative Department of Chemistry Department of Physics diatomic molecules dipole discussed donor electron electron affinity electron configuration equation excited experimental frequency given halogen Hartree-Fock hybrid atomic orbitals hybridisation hydrogen hyperconjugation integrals interaction iodine ionization potential Laboratory of Molecular localisation lone pairs method minimal LCAO MO MO's molecular orbitals Molecular Structure observed obtained orbital exponents overlap population parameters perturbation Phys polarization potential curves Prof R. S. Mulliken Research resonance Rydberg SCF AO's shifts solution spectrum STO's Structure and Spectra substituents symmetry Table theory tion transition University of Chicago valence values vectors vibrational wave functions