A comparison of ground- and excited-state properties of gas phase and crystalline ruthenocene using density functional theory

Gilardoni, François; Weber, Jacques; Hauser, Andreas; Daul, Claude

doi:10.1063/1.476693

Scientific article

English

A comparison of ground- and excited-state properties of gas phase and crystalline ruthenocene using density functional theory

Contributors

Gilardoni, François; Weber, Jacques; Hauser, Andreas; Daul, Claude

Published in

The Journal of chemical physics, vol. 109, no. 4, p. 1425-1434

Publication date

1998

Abstract

The ground- and excited-state properties of both gas phase and crystalline ruthenocene, Ru(cp)2, are investigated using density functional theory. A symmetry-based technique is employed to calculate the energies of the multiplet splittings of the singly excited triplet states. For the crystalline system, a Buckingham potential is introduced to describe the intermolecular interactions between a given Ru(cp)2 molecule and its first shell of neighbors. The overall agreement between experimental and calculated ground- and excited-state properties is very good as far as absolute transition energies, the Stokes shift and the geometry of the excited states are concerned. An additional energy lowering in the 3B2 component of the 5a₁^[prime] --> 4e₁^{[double-prime]} excited state is obtained when the pseudolinear geometry of Ru(cp)2 is relaxed along the low-frequency bending vibration

Keywords

Organometallic compounds
Density functional theory
Ground states
Excited states
Triplet state

UNIGE affiliation entities

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

UNIGE research groups

Groupe Weber

Citation (ISO format)

GILARDONI, François et al. A comparison of ground- and excited-state properties of gas phase and crystalline ruthenocene using density functional theory. In: The Journal of chemical physics, 1998, vol. 109, n° 4, p. 1425–1434. doi: 10.1063/1.476693

Identifiers

PID : unige:2943
DOI : 10.1063/1.476693

Journal ISSN

0021-9606

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14/03/2023 15:12:32

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29/10/2024 12:05:43

A comparison of ground- and excited-state properties of gas phase and crystalline ruthenocene using density functional theory

Contributors

Published in

Publication date

Abstract

Keywords

UNIGE affiliation entities

UNIGE research groups

Citation (ISO format)

Identifiers

Journal ISSN

Technical informations

Creation

First validation

Update

Status update

Last indexation