Prediction of new inorganic molecules with quantum chemical methods

Gagliardi, Laura

doi:10.1007/s00214-005-0031-y

Scientific article

English

Prediction of new inorganic molecules with quantum chemical methods

ContributorsGagliardi, Laura

Published inTheoretical Chemistry accounts, vol. 116, no. 1-3, p. 307-315

Publication date2006

Abstract

Quantum chemistry can today be employed to invent new molecules and explore unknown molecular bonding. An overview of novel species containing metals bound to polynitrogen clusters is presented. The prediction of metal polyhydrides is discussed. Finally, some species containing gold that behaves as a halogen are described, together with recent advances in actinide chemistry and exploration of the nature of the actinide–actinide chemical bonding.

Keywords

Metal-polynitrogen clusters
Metal polyhydrides
Gold
Actinides
CASPT2

Affiliation entities

Faculté des sciences / Section de chimie et biochimie / Département de chimie physique

Research groups

Groupe Gagliardi

Citation (ISO format)

GAGLIARDI, Laura. Prediction of new inorganic molecules with quantum chemical methods. In: Theoretical Chemistry accounts, 2006, vol. 116, n° 1-3, p. 307–315. doi: 10.1007/s00214-005-0031-y

Article (Published version)

Identifiers

PID : unige:3642
DOI : 10.1007/s00214-005-0031-y

Commercial URLhttp://springerlink.metapress.com/content/y7x3780330614l34/fulltext.pdf

ISSN of the journal1432-2234

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Prediction of new inorganic molecules with quantum chemical methods

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