The restricted active space (RAS) state interaction approach with spin–orbit coupling

Malmqvist, Per‐Åke; Roos, Björn O.; Schimmelpfennig, Bernd

doi:10.1016/s0009-2614(02)00498-0

Cited by 1,020 publications

(1,011 citation statements)

References 24 publications

Supporting

Mentioning

999

Contrasting

Unclassified

Order By: Relevance

“…19,20 The effects of spin-orbit (SO) coupling were introduced using a newly developed method based on the CASSCF State Interaction approach (CASSI), 21,22 Here, the CASSCF wave function generated for a number of electronic states are allowed to mix under the influence of a spin-orbit Hamiltonian. The method has recently been described, 16 and we refer to this article for details.…”

Section: Methods and Details Of The Calculationsmentioning

confidence: 99%

On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt

Gagliardi¹,

Manna²,

Roos³

2003

Faraday Disc.

View full text Add to dashboard Cite

An attempt has been made to study the reaction between a uranium atom and a nitrogen molecule theoretically using multiconfigurational wave functions. The C 2v part of the reaction surface has been computed for several electronic states of various spin multiplicities. The system proceeds from a neutral uranium atom in its (5f) 3 (6d)(7s) 2 , 5 L ground state to the linear molecule NUN, which has a 1 S þ g ground state and uranium in a formal U(VI) oxidation state. The effect of spin-orbit coupling has been estimated at crucial points along the reaction. These preliminary results shows that the system proceeds from a quintet state for U + N 2 , via a triplet transition state to the final closed shell molecule. An eventual energy barrier for the insertion reaction is caused by the spin-orbit coupling energy.

show abstract

Section: Methods and Details Of The Calculationsmentioning

confidence: 99%

On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt

Gagliardi¹,

Manna²,

Roos³

2003

Faraday Disc.

View full text Add to dashboard Cite

show abstract

“…[32,33] This procedure removes the problems associated with the use of non-orthogonal states such as gauge dependence. Due to relatively weak spin-orbit coupling, all excited states have the same spin multiplicity as the ground state.…”

Section: Implementation and Computational Detailsmentioning

confidence: 99%

Applications to metal K pre-edges of transition metal dimers illustrate the approximate origin independence for the intensities in the length representation

et al. 2016

View full text Add to dashboard Cite

PostprintThis is the accepted version of a paper published in Molecular Physics. This paper has been peer-reviewed but does not include the final publisher proof-corrections or journal pagination. Citation for the original published paper (version of record):Sørensen, L K., Guo, M., Lindh, R., Lundberg, M. (2017) Applications to metal K pre-edges of transitionmetal dimers illustrate the approximate origin independence for the intensities in the length representation Molecular Physics, 115(1-2): 174-189

show abstract

“…The method has recently been described, and we refer to this article for details. 19 It has been shown to be successful in the study of actinide compounds. 20,21 All calculations have been performed with the software MOLCAS-5.…”

Section: Details Of the Calculationsmentioning

confidence: 99%

The Electronic Spectrum of Re₂Cl₈²^-: A Theoretical Study

Gagliardi¹,

Roos²

2003

Inorg. Chem.

Self Cite

114

View full text Add to dashboard Cite

One of the prototype compounds for metal−metal multiple bonding, the Re 2 Cl 8 2-ion, has been studied theoretically using multiconfigurational quantum chemical methods. The molecular structure of the ground state has been determined. It is shown that the effective bond order of the Re−Re bond is close to three, due to the weakness of, in particular, the δ bond. The electronic spectrum has been calculated with the inclusion of spin−orbit coupling. Observed spectral features have been reproduced with good accuracy, and a number of new assignments are suggested.

show abstract

The restricted active space (RAS) state interaction approach with spin–orbit coupling

Cited by 1,020 publications

References 24 publications

On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt

On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt

Applications to metal K pre-edges of transition metal dimers illustrate the approximate origin independence for the intensities in the length representation

The Electronic Spectrum of Re₂Cl₈²^-: A Theoretical Study

Contact Info

Product

Resources

About

The restricted active space (RAS) state interaction approach with spin–orbit coupling

Cited by 1,020 publications

References 24 publications

On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt

On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt

Applications to metal K pre-edges of transition metal dimers illustrate the approximate origin independence for the intensities in the length representation

The Electronic Spectrum of Re2Cl82-: A Theoretical Study

Contact Info

Product

Resources

About

The Electronic Spectrum of Re₂Cl₈²^-: A Theoretical Study