Ab initio study on the isopropyl radical

J. Pacansky, Michel Dupuis

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

Ab initio UHF calculations were performed on seven conformations of the isopropyl radical which were generated by rotations of the two methyl groups, respectively. For each conformation, all of the geometric parameters were optimized using the gradient method. The calculations show that all seven conformation are separated by very small differences in energy. Furthermore, the planarity and the potential energy required for a pyramidal distortion of the radical center is quite different for each conformation.

Original languageEnglish
Pages (from-to)1867-1872
Number of pages6
JournalJournal of Chemical Physics
Volume73
Issue number4
Publication statusPublished - 1980

Fingerprint

Conformations
potential energy
gradients
Gradient methods
Potential energy
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Ab initio study on the isopropyl radical. / Pacansky, J.; Dupuis, Michel.

In: Journal of Chemical Physics, Vol. 73, No. 4, 1980, p. 1867-1872.

Research output: Contribution to journalArticle

Pacansky, J & Dupuis, M 1980, 'Ab initio study on the isopropyl radical', Journal of Chemical Physics, vol. 73, no. 4, pp. 1867-1872.
Pacansky, J. ; Dupuis, Michel. / Ab initio study on the isopropyl radical. In: Journal of Chemical Physics. 1980 ; Vol. 73, No. 4. pp. 1867-1872.
@article{c8d100cbf4b04dca9357bcfc6d21d276,
title = "Ab initio study on the isopropyl radical",
abstract = "Ab initio UHF calculations were performed on seven conformations of the isopropyl radical which were generated by rotations of the two methyl groups, respectively. For each conformation, all of the geometric parameters were optimized using the gradient method. The calculations show that all seven conformation are separated by very small differences in energy. Furthermore, the planarity and the potential energy required for a pyramidal distortion of the radical center is quite different for each conformation.",
author = "J. Pacansky and Michel Dupuis",
year = "1980",
language = "English",
volume = "73",
pages = "1867--1872",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "4",

}

TY - JOUR

T1 - Ab initio study on the isopropyl radical

AU - Pacansky, J.

AU - Dupuis, Michel

PY - 1980

Y1 - 1980

N2 - Ab initio UHF calculations were performed on seven conformations of the isopropyl radical which were generated by rotations of the two methyl groups, respectively. For each conformation, all of the geometric parameters were optimized using the gradient method. The calculations show that all seven conformation are separated by very small differences in energy. Furthermore, the planarity and the potential energy required for a pyramidal distortion of the radical center is quite different for each conformation.

AB - Ab initio UHF calculations were performed on seven conformations of the isopropyl radical which were generated by rotations of the two methyl groups, respectively. For each conformation, all of the geometric parameters were optimized using the gradient method. The calculations show that all seven conformation are separated by very small differences in energy. Furthermore, the planarity and the potential energy required for a pyramidal distortion of the radical center is quite different for each conformation.

UR - http://www.scopus.com/inward/record.url?scp=0011481339&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0011481339&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0011481339

VL - 73

SP - 1867

EP - 1872

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 4

ER -