Relativistic effects on the ground state properties of group 1 and group 11 cyanides estimated from quantum chemical calculations

Cited 6 time in webofscience Cited 0 time in scopus
  • Hit : 341
  • Download : 0
All-electron scalar relativistic and nonrelativistic methods at various levels of the quantum chemical theory are employed to investigate spectroscopic constants for the cyanides of group I and group I I metal atoms. The relativistic effect is small for the group I cyanides but much larger for the group I I cyanides and increases as a function of the atomic charge. This can be explained in terms of the relativistic effects on the ionization potentials of metals and the atomic orbital contraction-dilations. The relativistic correction increases the covalent character of the bonding between the metal atom and the cyano radical in general. The spin-orbit effects on the spectroscopic properties are not so large except for the AuCN. (c) 2007 Elsevier B.V. All rights reserved.
Publisher
ELSEVIER SCIENCE BV
Issue Date
2008-04
Language
English
Article Type
Article
Keywords

POTENTIAL-ENERGY SURFACE; GOLD CHEMISTRY; BOND-ENERGIES; AB-INITIO; ATOMS; METALS; KCN; CN; MONOCYANIDES; FLUORIDES

Citation

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, v.271, no.1-3, pp.22 - 29

ISSN
1387-3806
DOI
10.1016/j.ijms.2007.11.003
URI
http://hdl.handle.net/10203/87842
Appears in Collection
CH-Journal Papers(저널논문)
Files in This Item
There are no files associated with this item.
This item is cited by other documents in WoS
⊙ Detail Information in WoSⓡ Click to see webofscience_button
⊙ Cited 6 items in WoS Click to see citing articles in records_button

qr_code

  • mendeley

    citeulike


rss_1.0 rss_2.0 atom_1.0