Multireference Equation of Motion Coupled Cluster study of atomic excitation spectra of first-row transition metal atoms Cr, Mn, Fe and Co

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F15%3A00443666" target="_blank" >RIV/61388955:_____/15:00443666 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jms.2015.02.016" target="_blank" >http://dx.doi.org/10.1016/j.jms.2015.02.016</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jms.2015.02.016" target="_blank" >10.1016/j.jms.2015.02.016</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Multireference Equation of Motion Coupled Cluster study of atomic excitation spectra of first-row transition metal atoms Cr, Mn, Fe and Co

Popis výsledku v původním jazyce

Variants of the family of the recently developed Multireference Equation of Motion Coupled Cluster (MR-EOMCC) approaches are applied to the atomic excitation spectra of the neutral and the +1 and +2 charged first-row transition metal atoms Cr, Mn, Fe andCo. Scalar relativistic effects are considered but spin-orbit coupling is not included. Using a single set of state-averaged CASSCF orbitals and a single set of cluster amplitudes, a large number of excited states is obtained from the diagonalization ofa compact transformed Hamiltonian. Hundreds of excited states (10's of L-S multiplets) are obtained for each atomic species with RMS errors compared to J-averaged experimental values that typically fall below 0.1. eV. All electronic states in MREOM areproperly spin- and symmetry adapted. The cluster operators included in the variations of MREOM are denoted T, S, X, D and U. The inclusion of additional cluster operators is shown to yield a threefold benefit: (1) By inclusion of addition

Název v anglickém jazyce

Multireference Equation of Motion Coupled Cluster study of atomic excitation spectra of first-row transition metal atoms Cr, Mn, Fe and Co

Popis výsledku anglicky

Variants of the family of the recently developed Multireference Equation of Motion Coupled Cluster (MR-EOMCC) approaches are applied to the atomic excitation spectra of the neutral and the +1 and +2 charged first-row transition metal atoms Cr, Mn, Fe andCo. Scalar relativistic effects are considered but spin-orbit coupling is not included. Using a single set of state-averaged CASSCF orbitals and a single set of cluster amplitudes, a large number of excited states is obtained from the diagonalization ofa compact transformed Hamiltonian. Hundreds of excited states (10's of L-S multiplets) are obtained for each atomic species with RMS errors compared to J-averaged experimental values that typically fall below 0.1. eV. All electronic states in MREOM areproperly spin- and symmetry adapted. The cluster operators included in the variations of MREOM are denoted T, S, X, D and U. The inclusion of additional cluster operators is shown to yield a threefold benefit: (1) By inclusion of addition

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Molecular Spectroscopy

ISSN

0022-2852

e-ISSN

—

Svazek periodika

311

Číslo periodika v rámci svazku

SI

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

54-63

Kód UT WoS článku

000353746000009

EID výsledku v databázi Scopus

2-s2.0-84925729320