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

Contributors

Gagliardi, Laura

Published in

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

Publication date

2006

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

UNIGE affiliation entities

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

UNIGE 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

Additional URL for this publication

http://springerlink.metapress.com/content/y7x3780330614l34/fulltext.pdf

Journal ISSN

1432-2234

726views

780downloads

Creation

02/10/2009 15:19:16

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02/10/2009 15:19:16

Update

14/03/2023 15:15:47

Status update

14/03/2023 15:15:47

Last indexation

10/06/2025 21:31:26

Prediction of new inorganic molecules with quantum chemical methods

Contributors

Published in

Publication date

Abstract

Keywords

UNIGE affiliation entities

UNIGE research groups

Citation (ISO format)

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Additional URL for this publication

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Creation

First validation

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Status update

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