Chemical bond overlap descriptors from MCSCF wavefunctions

Vol 2, 2023 - 165153
Oral
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Abstract

Important milestone: derivation of overlap density descriptors from MCSCF wave function.

Significant agreement between overlap densities obtained from LMOs and CMOs.

In-depth study of archetype systems HnX−OH (X = Li, B, C, N, O, and F).

The covalent C-O bond exhibits concentrated overlap density.

The O-O bond displays an overlap density depletion, arising from resonant covalent and ionic effects.

The upcoming thorough evaluation of OP/TOP descriptors will bolster these discoveries.

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Institutions
  • 1 Universidade Federal da Paraíba / Departamento de Química
  • 2 Universidade Federal da Paraíba / Centro de Ciências Agrárias
Track
  • Development and/or implementation of Method/Theory
Keywords
Overlap Model; canonical molecular orbital; configuration interaction; CASSCF