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Electronic structure of molecular complexes in their ground and excited states. I.

✍ Scribed by J. Lipinski

Publisher
Elsevier Science
Year
1979
Weight
361 KB
Volume
14
Category
Article
ISSN
0378-4487

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✦ Synopsis

Using a recently modified INDO method the equilibrium intermolecular distance and heats of formation of various types of molecular complexes (CT, HB, CTTS, etc.) have been calculated.

The results obtained are in reasonable agreement with available ab initio studies.

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Electronic Structure of the Ground and Excited States of β-Carboline
✍ Vicente Pérez Mondéjar; Inmaculada García Cuesta; Paolo Lazzeretti; José Sánchez 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 276 KB

## Abstract Coupled‐cluster calculations are used to compute the energy of conversion between the neutral and the zwitterionic forms of β‐carboline. The stability of the different species is discussed in terms of charge separation and aromatic character, which is related to magnetic criteria. By me