A computationally efficient and reliable bond order measure

Raúl Mera-Adasme, Fernando Mendizábal, Claudio Olea-Azar, Sebastián Miranda-Rojas, Patricio Fuentealba

Resultado de la investigación: Contribución a una revistaArtículo

7 Citas (Scopus)

Resumen

Figure persented Bond order indexes are useful measures that connect quantum mechanical results with chemical understanding. One of these measures, the natural bond order index, based on the natural resonance theory procedure and part of the natural bond orbital analysis tools, has been proved to yield reliable results for many systems. The procedures computational requirements, nevertheless, scales so highly with the number of functions in the basis set and the delocalization of the system, that the calculation of this bond order is limited to small or medium size molecules. We present in this work a bond order index, the first order perturbation theory bond order (fopBO), which is based on and strongly connected to the natural bond orbital analysis tools. We present the methodology for the calculation of the fopBO index and a number of test calculations that shows that it is as reliable as the natural bond orbital index, with the same weak sensitivity to variations among commonly used basis sets and, as opposed to the natural bond order index, suitable for the study of large systems, such as most of those of biological interest.

Idioma originalInglés
Páginas (desde-hasta)4397-4405
Número de páginas9
PublicaciónJournal of Physical Chemistry A
Volumen115
N.º17
DOI
EstadoPublicada - 5 may 2011

Áreas temáticas de ASJC Scopus

  • Química física y teórica

Huella Profundice en los temas de investigación de 'A computationally efficient and reliable bond order measure'. En conjunto forman una huella única.

  • Citar esto

    Mera-Adasme, R., Mendizábal, F., Olea-Azar, C., Miranda-Rojas, S., & Fuentealba, P. (2011). A computationally efficient and reliable bond order measure. Journal of Physical Chemistry A, 115(17), 4397-4405. https://doi.org/10.1021/jp107498h