Publications associées à Règle de Hund

Ultrafast Intersystem Crossing and Structural Dynamics of [Pt(ppy)(mu-(t)Bu(2)pz)](2)

Majed Chergui, Lars-Hendrik Mewes, Rebecca Ann Ingle

Intersystem crossing (ISC) rates of transition-metal complexes are determined by the complex interplay of a molecule's electronic and structural dynamics. To broaden our understanding of these key factors, we investigate the case of the prototypical d(8)-d ...

2020

Sub-Kelvin stereodynamics of the Ne(3P2)+N2 reaction

Andreas Osterwalder, Sean Dennis Steven Gordon, Junwen Zou

We present an experimental study of the low-energy stereodynamics of the Ne(3P2)+N2 reaction. Supersonic expansions of the two reactants are superposed in a merged beam experiment, where individual velocity control of the two beams allows us to reach avera ...

AMER PHYSICAL SOC2019

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Diego José Pasquier

This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX

_2

(where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...

EPFL2019

Cooperativity in Spin Crossover Systems. An Atomistic Perspective on the Devil's Staircase

Sergio Vela Llausi

Cooperativity is key in defining the shape (i.e., gradual, abrupt, or hysteretic) of thermally driven spin transitions in magnetic switches. Despite its importance, there is very little information on its atomistic origin, which hinders the rational design ...

AMER CHEMICAL SOC2018

Conservation of vibrational coherence in ultrafast electronic relaxation: The case of diplatinum complexes in solution

Majed Chergui, Dominik Kinschel, Gerald Auböck, Roberto Monni, Kathrin Maria Aziz-Lange

We report the results of ultrafast transient absorption studies of tetrakis(l-pyrophosphito) diplatinate(II), Pt-2(mu-P(2)O(5)H2)(4) (Pt(pop)) and its perfluoroborated derivative Pt-2(mu-P2O5(BF2)(4) (Pt(pop-BF2)) in water and acetonitrile upon e ...

Elsevier2017

UV and IR Spectroscopy of Cryogenically Cooled, Lanthanide-Containing Ions in the Gas Phase

Thomas Rizzo, Yoshiya Inokuchi

We measure UV and IR spectra in the gas phase for EuOH+, EuCl+, and TbO+ ions, which are produced by an electrospray ionization source and cooled to similar to 10 K in a cold, 22-pole ion trap. The UV photodissociation (UVPD) spectra of these ions show a n ...

American Chemical Society2017

Origin of the Spin-Orbital Liquid State in a Nearly J=0 Iridate Ba3ZnIr2O9

Henrik Moodysson Rønnow, Martin Mansson, Paul Gregory Freeman

We show using detailed magnetic and thermodynamic studies and theoretical calculations that the ground state of Ba3ZnIr2O9 is a realization of a novel spin-orbital liquid state. Our results reveal that Ba3ZnIr2O9 with Ir5+ (5d(4)) ions and strong spin-orbi ...

2016

Theory And Practice Of Uncommon Molecular Electronic Configurations

Anne-Clémence Corminboeuf, Ganna Gryn'ova

The electronic conﬁguration of the molecule is the foundation of its structure and reactivity. The spin state is one of the key characteristics arising from the ordering of electrons within the molecule’s set of orbitals. Organic molecules that have open-s ...

Wiley-Blackwell2015

Nonadiabatic dynamics with intersystem crossings: A time-dependent density functional theory implementation

Ivano Tavernelli

In this work, we derive a method to perform trajectory-based nonadiabatic dynamics that is able to describe both nonadiabatic transitions and intersystem crossing events (transitions between states of different spin-multiplicity) at the same level of theor ...

Amer Inst Physics2015

Importance of Unpaired Electrons in Organic Electronics

Mariateresa Scarongella, Natalie Renuka Banerji

The first observation that PBBTPD, a low bandgap, ambipolar conjugated donor-acceptor (DA) polymer based on benzobisthiadiazole (BBT), possesses an open-shell singlet ground state as well as a thermally accessible triplet state is described. Similarly, int ...

Wiley-Blackwell2015

Ultrafast electronic and vibrational relaxations in mixed-ligand dithione-dithiolato Ni, Pd, and Pt complexes

Majed Chergui, Frank van Mourik, Andrea Cannizzo, Ahmad Odeh

Ultrafast excited-state dynamics of planar Pt, Pd, and Ni dithione-dithiolato complexes were investigated by transient absorption spectroscopy on the femtosecond-picosecond timescale. All studied complexes show a common photobehaviour, although individual ...

Royal Society of Chemistry2014

Influence of Halogen Atoms on a Homologous Series of Bis-Cyclometalated Iridium(III) Complexes

Michael Graetzel, Mohammad Khaja Nazeeruddin, Rosario Scopelliti, Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Frédéric Steimer

A series of homologous bis-cyclometalated iridium(III) complexes Ir(2,4-di-X-phenyl-pyridine)2(picolinate) (X = H, F, Cl, Br) HIrPic, FIrPic, ClIrPic, and BrIrPic has been synthesized and characterized by NMR, X-ray crystallography, UV–vis absorption and e ...

2012

Spectroscopy on Rydberg states of sodium atoms on the surface of helium nanodroplets

Marcel Drabbels, Evgeniy Loginov

One- and two-photon excitation spectra of sodium atoms on the surface of helium droplets are reported. The spectra are recorded by monitoring the photoionization yield of desorbed atoms as function of excitation frequency. The excitation spectra involving ...

American Chemical Society2011

Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Andrey Laktionov

Recently, we have proposed a scheme for the calculation of nonadiabatic couplings and nonadiabatic coupling vectors within linear response time-dependent density functional theory using a set of auxiliary many-electron wavefunctions [ I. Tavernelli, E. Tap ...

American Institute of Physics2010

Photoexcitation and photoionization dynamics of doped liquid helium-4 nanodroplets

Evgeniy Loginov

The photoexcitation and photoionization dynamics of sodium atoms deposited on the surface of helium nanodroplets and aromatic molecules (aniline, phenol and toluene) embedded in the interior of droplets have been investigated by a variety of spectroscopic ...

EPFL2008