Optimizing the geometry of stereoregular polymers. III. Polyyne and the basis set quasi-linear dependence

Research output: Contribution to journalArticle

Abstract

The ground-state geometry of polyyne is determined ab initio by crystal-orbital calculations taking into account the long-range effects up to the third-order correction. The basis set quasi-linear dependence problem is addressed in detail and the impact of removing some dimensions of the atomic basis set on the geometrical derivatives of the total energy is quantitatively evaluated. Comparisons with other theoretical works using either crystal-orbital or molecular orbital procedures are carried out.

Original languageEnglish
Pages (from-to)863-870
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume80
Issue number4-5
Publication statusPublished - 1 Nov 2000

Fingerprint

Polymers
orbitals
Orbital calculations
Crystals
Geometry
polymers
Molecular orbitals
geometry
Ground state
Derivatives
crystals
molecular orbitals
ground state
energy

Cite this

@article{1f5159c663eb404cbaf45031ed69d41e,
title = "Optimizing the geometry of stereoregular polymers. III. Polyyne and the basis set quasi-linear dependence",
abstract = "The ground-state geometry of polyyne is determined ab initio by crystal-orbital calculations taking into account the long-range effects up to the third-order correction. The basis set quasi-linear dependence problem is addressed in detail and the impact of removing some dimensions of the atomic basis set on the geometrical derivatives of the total energy is quantitatively evaluated. Comparisons with other theoretical works using either crystal-orbital or molecular orbital procedures are carried out.",
author = "Denis Jacquemin and Beno{\^i}t Champagne",
year = "2000",
month = "11",
day = "1",
language = "English",
volume = "80",
pages = "863--870",
journal = "International Journal of Quantum Chemistry",
issn = "0020-7608",
publisher = "John Wiley and Sons Inc.",
number = "4-5",

}

TY - JOUR

T1 - Optimizing the geometry of stereoregular polymers. III. Polyyne and the basis set quasi-linear dependence

AU - Jacquemin, Denis

AU - Champagne, Benoît

PY - 2000/11/1

Y1 - 2000/11/1

N2 - The ground-state geometry of polyyne is determined ab initio by crystal-orbital calculations taking into account the long-range effects up to the third-order correction. The basis set quasi-linear dependence problem is addressed in detail and the impact of removing some dimensions of the atomic basis set on the geometrical derivatives of the total energy is quantitatively evaluated. Comparisons with other theoretical works using either crystal-orbital or molecular orbital procedures are carried out.

AB - The ground-state geometry of polyyne is determined ab initio by crystal-orbital calculations taking into account the long-range effects up to the third-order correction. The basis set quasi-linear dependence problem is addressed in detail and the impact of removing some dimensions of the atomic basis set on the geometrical derivatives of the total energy is quantitatively evaluated. Comparisons with other theoretical works using either crystal-orbital or molecular orbital procedures are carried out.

UR - http://www.scopus.com/inward/record.url?scp=0034323741&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0034323741

VL - 80

SP - 863

EP - 870

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 4-5

ER -