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: Article

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

Huella dactilar

orbitals
perturbation theory
Molecules
methodology
requirements
sensitivity
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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
Mera-Adasme, Raúl ; Mendizábal, Fernando ; Olea-Azar, Claudio ; Miranda-Rojas, Sebastián ; Fuentealba, Patricio. / A computationally efficient and reliable bond order measure. En: Journal of Physical Chemistry A. 2011 ; Vol. 115, N.º 17. pp. 4397-4405.
@article{ed6448d834094e24b2efcf6dbb48a14e,
title = "A computationally efficient and reliable bond order measure",
abstract = "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.",
author = "Ra{\'u}l Mera-Adasme and Fernando Mendiz{\'a}bal and Claudio Olea-Azar and Sebasti{\'a}n Miranda-Rojas and Patricio Fuentealba",
year = "2011",
month = "5",
day = "5",
doi = "10.1021/jp107498h",
language = "English",
volume = "115",
pages = "4397--4405",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "17",

}

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, vol. 115, n.º 17, pp. 4397-4405. https://doi.org/10.1021/jp107498h

A computationally efficient and reliable bond order measure. / Mera-Adasme, Raúl; Mendizábal, Fernando; Olea-Azar, Claudio; Miranda-Rojas, Sebastián; Fuentealba, Patricio.

En: Journal of Physical Chemistry A, Vol. 115, N.º 17, 05.05.2011, p. 4397-4405.

Resultado de la investigación: Article

TY - JOUR

T1 - A computationally efficient and reliable bond order measure

AU - Mera-Adasme, Raúl

AU - Mendizábal, Fernando

AU - Olea-Azar, Claudio

AU - Miranda-Rojas, Sebastián

AU - Fuentealba, Patricio

PY - 2011/5/5

Y1 - 2011/5/5

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=79955541648&partnerID=8YFLogxK

U2 - 10.1021/jp107498h

DO - 10.1021/jp107498h

M3 - Article

C2 - 21469689

AN - SCOPUS:79955541648

VL - 115

SP - 4397

EP - 4405

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 17

ER -