An ab initio study of the structures of ethylidene

J. A. Altmann, I. Csizmadia, K. Yates

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Ab initio calculations have been carried out in order to investigate the ground state (SO) structure of ethylidene (CH3-CH). Results of the complete geometry optimization suggest that ethylidene has a classical staggered geometry. Attempted geometry of optimization of the cyclic "non-classical" alternative, suggested recently by Gordon et al. was unsuccessful, since it rapidly converges to the classical structure. Some aspects of the electronic mechanism of the rearrangement of ethylidene to ethylene are also discussed.

Original languageEnglish
Pages (from-to)500-502
Number of pages3
JournalChemical Physics Letters
Volume41
Issue number3
DOIs
Publication statusPublished - Aug 1 1976

Fingerprint

Geometry
geometry
optimization
Ground state
ethylene
methylidyne
ground state
electronics

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

An ab initio study of the structures of ethylidene. / Altmann, J. A.; Csizmadia, I.; Yates, K.

In: Chemical Physics Letters, Vol. 41, No. 3, 01.08.1976, p. 500-502.

Research output: Contribution to journalArticle

Altmann, J. A. ; Csizmadia, I. ; Yates, K. / An ab initio study of the structures of ethylidene. In: Chemical Physics Letters. 1976 ; Vol. 41, No. 3. pp. 500-502.
@article{2f33b57ea7a8447d8ffa41e97fc4f297,
title = "An ab initio study of the structures of ethylidene",
abstract = "Ab initio calculations have been carried out in order to investigate the ground state (SO) structure of ethylidene (CH3-CH). Results of the complete geometry optimization suggest that ethylidene has a classical staggered geometry. Attempted geometry of optimization of the cyclic {"}non-classical{"} alternative, suggested recently by Gordon et al. was unsuccessful, since it rapidly converges to the classical structure. Some aspects of the electronic mechanism of the rearrangement of ethylidene to ethylene are also discussed.",
author = "Altmann, {J. A.} and I. Csizmadia and K. Yates",
year = "1976",
month = "8",
day = "1",
doi = "10.1016/0009-2614(76)85403-6",
language = "English",
volume = "41",
pages = "500--502",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "3",

}

TY - JOUR

T1 - An ab initio study of the structures of ethylidene

AU - Altmann, J. A.

AU - Csizmadia, I.

AU - Yates, K.

PY - 1976/8/1

Y1 - 1976/8/1

N2 - Ab initio calculations have been carried out in order to investigate the ground state (SO) structure of ethylidene (CH3-CH). Results of the complete geometry optimization suggest that ethylidene has a classical staggered geometry. Attempted geometry of optimization of the cyclic "non-classical" alternative, suggested recently by Gordon et al. was unsuccessful, since it rapidly converges to the classical structure. Some aspects of the electronic mechanism of the rearrangement of ethylidene to ethylene are also discussed.

AB - Ab initio calculations have been carried out in order to investigate the ground state (SO) structure of ethylidene (CH3-CH). Results of the complete geometry optimization suggest that ethylidene has a classical staggered geometry. Attempted geometry of optimization of the cyclic "non-classical" alternative, suggested recently by Gordon et al. was unsuccessful, since it rapidly converges to the classical structure. Some aspects of the electronic mechanism of the rearrangement of ethylidene to ethylene are also discussed.

UR - http://www.scopus.com/inward/record.url?scp=49549130152&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=49549130152&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(76)85403-6

DO - 10.1016/0009-2614(76)85403-6

M3 - Article

AN - SCOPUS:49549130152

VL - 41

SP - 500

EP - 502

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 3

ER -