A new method for calculation of rotational barrier and interaction energies is proposed based on introduction of hybrid atomic orbitals in ab-initio calculations
MODEL-CALCULATIONS OF CHEMICAL INTERACTIONS .2. INTRAMOLECULAR INTERACTIONS AND DOUBLE-BOND PYRAMIDALIZATION IN POLYCYCLIC ALKENES / Rastelli, A; Cocchi, Marina; Schiatti, E; Gandolfi, R; Burdisso, M.. - In: JOURNAL OF THE CHEMICAL SOCIETY. FARADAY TRANSACTIONS. - ISSN 0956-5000. - STAMPA. - 86:(1990), pp. 783-787.
MODEL-CALCULATIONS OF CHEMICAL INTERACTIONS .2. INTRAMOLECULAR INTERACTIONS AND DOUBLE-BOND PYRAMIDALIZATION IN POLYCYCLIC ALKENES
COCCHI, Marina;
1990
Abstract
A new method for calculation of rotational barrier and interaction energies is proposed based on introduction of hybrid atomic orbitals in ab-initio calculations
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