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 .1. INTRAMOLECULAR INTERACTIONS AND ROTATIONAL BARRIERS / Rastelli, A; Cocchi, Marina; Schiatti, E.. - In: JOURNAL OF THE CHEMICAL SOCIETY. FARADAY TRANSACTIONS. - ISSN 0956-5000. - STAMPA. - 86:(1990), pp. 777-781.
MODEL-CALCULATIONS OF CHEMICAL INTERACTIONS .1. INTRAMOLECULAR INTERACTIONS AND ROTATIONAL BARRIERS
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 calculationsFile in questo prodotto:
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