geoscience.net logo
+ Resolve Article
+ Follow Us
Follow on FacebookFollow on Facebook
Follow on TwitterFollow on Twitter

+ Translate
+ Subscribe to Site Feed
GeoScience Most Shared ContentMost Shared Content

First-principles calculations of zero-field splitting parameters


, : First-principles calculations of zero-field splitting parameters. Journal of Chemical Physics 125(2): 24103-24103

In this work, an implementation of an approach to calculate the zero-field splitting (ZFS) constants in the framework of ab initio methods such as complete active space self-consistent field, multireference configuration interaction, or spectroscopy oriented configuration interaction is reported. The spin-orbit coupling (SOC) contribution to ZFSs is computed using an accurate multicenter mean-field approximation for the Breit-Pauli Hamiltonian. The SOC parts of ZFS constants are obtained directly after diagonalization of the SOC operator in the basis of a preselected number of roots of the spin-free Hamiltonian. This corresponds to an infinite order treatment of the SOC in terms of perturbation theory. The spin-spin (SS) part is presently estimated in a mean-field fashion and appears to yield results close to the more complete treatments available in the literature. Test calculations for the first- and second-row atoms as well as first-row transition metal atoms and a set of diatomic molecules show accurate results for the SOC part of ZFSs. SS contributions have been found to be relatively small but not negligible (exceeding 1 cm(-1) for oxygen molecule). At least for the systems studied in this work, it is demonstrated that the presented method provides much more accurate estimations for the SOC part of ZFS constants than the emerging density functional theory approaches.

US$19.90

PMID: 16848573

DOI: 10.1063/1.2213976


Other references

Kondinski, A.; Heine, T.; Monakhov, K.Yu., 2016: Rotational Isomerism, Electronic Structures, and Basicity Properties of "Fully-Reduced" V14-type Heteropolyoxovanadates. We investigated computationally the α-, γ-, and β-isomeric structures, relative stabilities, and the electronic and basicity properties of magnetic [V(IV)14E8O50](12-) (hereafter referred to as {V14E8}) heteropolyoxovanadates (heteroPOVs) and t...

Oscarsson, A.; Juhas, M.; Sjölander, A.; Eintrei, C., 2007: The effect of propofol on actin, ERK-1/2 and GABAA receptor content in neurones. Aim: Interaction with the gamma-aminobutyric acid receptor (GABA(A)R) complex is recognized as an important component of the mechanism of many anaesthetic agents, including propofol. The aims of this study were to investigate the effect of propof...

Brill, L.M.; Nunn, R.; Yeager, M.; Beachy, R.N., 1999: Biochemical characterization of Tobacco Mosaic Virus movement protein expressed in Escherchia coli. Plant Biology (Rockville) : 193

Marney, U.E.; Culpepper, R.A.; Gale, H.C., 1946: Penicillin in piroplasmosis of dogs. 8,000 U. penicillin every 3 hrs. for 6 doses, repeated on 2d and 3d day produced marked improvement (Hb increased from 30 to 80%). After transfusion of 500 ml. of blood, recovery was complete.

Zhong S.; Davies G.F., 1997: Influences of rheology of lithosphere and subducted slabs on geoid and plate motion in 3D spherical models of mantle. Eos, Transactions, American Geophysical Union: 6, Suppl., Pages 4. 1997.

Offenzeller, M.; Santer, G.; Totschnig, K.; Su, Z.; Moser, H.; Traber, R.; Schneider-Scherzer, E., 1996: Biosynthesis of the unusual amino acid (4R)-4-[(E)-2-butenyl]-4-methyl-L-threonine of cyclosporin A: enzymatic analysis of the reaction sequence including identification of the methylation precursor in a polyketide pathway. 3(R)-Hydroxy-4(R)-methyl-6(E)-octenoic acid, the C9-backbone of the unusual amino acid (4R)-4-[(E)-2-butenyl]-4-methyl-L-threonine (Bmt), is biosynthesized as a coenzyme A thioester from acetyl-CoA, malonyl-CoA, NADPH, and S-adenosylmethionine via...

Lagerlund, T.D.; Sharbrough, F.W.; Busacker, N.E., 1997: Spatial filtering of multichannel electroencephalographic recordings through principal component analysis by singular value decomposition. Principal component analysis (PCA) by singular value decomposition (SVD) may be used to analyze an epoch of a multichannel electroencephalogram (EEG) into multiple linearly independent (temporally and spatially noncorrelated) components, or featur...

Salaun J., 1987: Enantioselective hydrolysis of racemic diesters by porcine pancreatic lipase. Journal Of The Chemical Society Chemical Communications: 080-1081

Podpera, J., 1928: Quod momentum significet Carex pediformis in stepposis silvaticis europae mediae. C. pediformis is considered in detail as typifying certain Siberian plants that have invaded central Europe; a list of about 60 such spp. is given. In the 2nd part of the paper, the various forms of C. pediformis C. A. Mey. are considered under 7...

Bellato, V.; Sartor, A.A.; Souza, A.P.; Ramos, B.C., 2003: Ectoparasites in dogs from Lages municipality, Santa Catarina, Brazil. The aim of this study was to identify the genera, species, distribution and frequency of ectoparasites in dogs from Lages municipality, Santa Catarina, Brazil (August 1997-July 2000). Twenty dogs of both sexes and different ages, with no definite...