Calibration of Modern Density Functional Theory Methods for the Prediction of 57Fe Mossbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals

被引：217

作者：

Roemelt, Michael ^{[1
]}

Ye, Shengfa ^{[1
]}

Neese, Frank ^{[1
]}

机构：

[1] Univ Bonn, Lehrstuhl Theoret Chem, Inst Phys & Theoret Chem, D-53115 Bonn, Germany

来源：

INORGANIC CHEMISTRY | 2009年 / 48卷 / 03期

关键词：

ELECTRONIC-STRUCTURE; CORRELATION-ENERGY; BASIS-SETS; APPROXIMATION; PERFORMANCE; COMPLEXES; MOLECULES; EXCHANGE; SPECTRA; ATOMS;

D O I：

10.1021/ic801535v

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Five density functionals including GGA (generalized gradient approximation) (BP86), meta-GGA (TPSS), hybrid meta-GGA (TPSSh), hybrid (B3LYP), and double-hybrid functionals (B2PLYP) were calibrated for the prediction of Fe-57 Mossbauer isomer shifts on a set of 20 iron-containing molecules. The influence of scalar relativistic effects and the basis set dependence of the predictions were investigated.

引用

页码：784 / 785

页数：2

共 36 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[2] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[3] SPIN-POLARIZED SCC-X-ALPHA CALCULATIONS FOR ELECTRONIC-STRUCTURE AND MAGNETIC-STRUCTURE PROPERTIES OF [2FE-2S] FERREDOXIN MODELS [J].

BLAS, R ;

GUILLIN, J ;

BOMINAAR, EL ;

GRODZICKI, M ;

MARATHE, VR ;

TRAUTWEIN, AX .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1987, 20 (21) :5627-5637

[4] Iron-catalyzed reactions in organic synthesis [J].

Bolm, C ;

Legros, J ;

Le Paih, J ;

Zani, L .

CHEMICAL REVIEWS, 2004, 104 (12) :6217-6254

[5] Geometries of third-row transition-metal complexes from density-functional theory [J].

Buehl, Michael ;

Reimann, Christoph ;

Pantazis, Dimitrios A. ;

Bredow, Thomas ;

Neese, Frank .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2008, 4 (09) :1449-1459

[6] On the calculation of Mossbauer isomer shift [J].

Filatov, Michael .

JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (08)

[7] Semiempirical hybrid density functional with perturbative second-order correlation [J].

Grimme, S .

JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (03)

[8] Double-hybrid density functional theory for excited electronic states of molecules [J].

Grimme, Stefan ;

Neese, Frank .

JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (15)

[9]

Gütlich P, 1999, INORGANIC ELECTRONIC STRUCTURE AND SPECTROSCOPY, VOL I, P161

[10]

Gutlich P., 1978, Mossbauer spectroscopy and transition metal chemistry, inorganic chemistry concepts

← 1 2 3 4 →