Some symmetry considerations concerning the role of atomic d orbitals in chemical bonds

Discussion and some calculational examples

Mark A Ratner, John R. Sabin

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

The problem of the necessity for the inclusion of d orbitals in a computational basis set is discussed, with emphasis placed on the symmetry of the system under consideration. The distinction between qualitative and quantitative necessity for such inclusion is drawn on the basis of symmetry and illustrative examples, both computational and conceptual, for several simple systems are presented.

Original languageEnglish
Pages (from-to)3954-3960
Number of pages7
JournalJournal of the American Chemical Society
Volume99
Issue number12
Publication statusPublished - 1977

Fingerprint

Chemical bonds

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

@article{efa95fff2ae24d96b88515390f41d953,
title = "Some symmetry considerations concerning the role of atomic d orbitals in chemical bonds: Discussion and some calculational examples",
abstract = "The problem of the necessity for the inclusion of d orbitals in a computational basis set is discussed, with emphasis placed on the symmetry of the system under consideration. The distinction between qualitative and quantitative necessity for such inclusion is drawn on the basis of symmetry and illustrative examples, both computational and conceptual, for several simple systems are presented.",
author = "Ratner, {Mark A} and Sabin, {John R.}",
year = "1977",
language = "English",
volume = "99",
pages = "3954--3960",
journal = "Journal of the American Chemical Society",
issn = "0002-7863",
publisher = "American Chemical Society",
number = "12",

}

TY - JOUR

T1 - Some symmetry considerations concerning the role of atomic d orbitals in chemical bonds

T2 - Discussion and some calculational examples

AU - Ratner, Mark A

AU - Sabin, John R.

PY - 1977

Y1 - 1977

N2 - The problem of the necessity for the inclusion of d orbitals in a computational basis set is discussed, with emphasis placed on the symmetry of the system under consideration. The distinction between qualitative and quantitative necessity for such inclusion is drawn on the basis of symmetry and illustrative examples, both computational and conceptual, for several simple systems are presented.

AB - The problem of the necessity for the inclusion of d orbitals in a computational basis set is discussed, with emphasis placed on the symmetry of the system under consideration. The distinction between qualitative and quantitative necessity for such inclusion is drawn on the basis of symmetry and illustrative examples, both computational and conceptual, for several simple systems are presented.

UR - http://www.scopus.com/inward/record.url?scp=0043190361&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0043190361&partnerID=8YFLogxK

M3 - Article

VL - 99

SP - 3954

EP - 3960

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

SN - 0002-7863

IS - 12

ER -