相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Multireference Character for 3d Transition-Metal-Containing Molecules
Wanyi Jiang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Structural and Electronic Properties of Reduced Transition Metal Oxide Clusters, M4O10 and M4O10- (M = Cr, W), from Photoelectron Spectroscopy and Quantum Chemical Calculations
Shenggang Li et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
Kirk A. Peterson et al.
THEORETICAL CHEMISTRY ACCOUNTS (2012)
DETECTION OF FeCN (X4Δi) IN IRC+10216: A NEW INTERSTELLAR MOLECULE
L. N. Zack et al.
ASTROPHYSICAL JOURNAL LETTERS (2011)
Fourier-transform microwave spectroscopy of FeCN (X4Δi): Confirmation of the quartet electronic ground state
L. N. Zack et al.
CHEMICAL PHYSICS LETTERS (2011)
Millimeter-wave rotational spectroscopy of FeCN (X 4Δi) and FeNC (X 6Δi): Determining the lowest energy isomer
M. A. Flory et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Quantum chemical assessment of the binding energy of CuO+
Elixabete Rezabal et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
A pseudopotential-based composite method: The relativistic pseudopotential correlation consistent composite approach for molecules containing 4d transition metals (Y-Cd)
Marie L. Laury et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Structural and Electronic Near Degeneracy of M3O9- (M = Cr, Mo, W)
Shenggang Li et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Molecular Structures, Acid-Base Properties, and Formation of Group 6 Transition Metal Hydroxides
Shenggang Li et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Rotation, magnetism and metallicity of M dwarf systems
D. Shulyak et al.
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY (2011)
HIGH-RESOLUTION 1.6 μm SPECTRA OF FeH IN M AND L DWARFS
Robert J. Hargreaves et al.
ASTRONOMICAL JOURNAL (2010)
CRIRES spectroscopy and empirical line-by-line identification of FeH molecular absorption in an M dwarf
S. Wende et al.
ASTRONOMY & ASTROPHYSICS (2010)
PHYSICAL PROPERTIES OF YOUNG BROWN DWARFS AND VERY LOW MASS STARS INFERRED FROM HIGH-RESOLUTION MODEL SPECTRA
Emily L. Rice et al.
ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES (2010)
Prediction of Reliable Metal-PH3 Bond Energies for Ni, Pd, and Pt in the 0 and+2 Oxidation States
Raluca Craciun et al.
INORGANIC CHEMISTRY (2010)
Third Row Transition Metal Hexafluorides, Extraordinary Oxidizers, and Lewis Acids: Electron Affinities, Fluoride Affinities, and Heats of Formation of WF6, ReF6, OsF6, IrF6, PtF6, and AuF6
Raluca Craciun et al.
INORGANIC CHEMISTRY (2010)
High-level ab initio predictions for the ionization energy, bond dissociation energies, and heats of formation of nickel carbide (NiC) and its cation (NiC+)
Kai-Chung Lau et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Hydrolysis of TiCl4: Initial Steps in the Production of TiO2
Tsang-Hsiu Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Electron Affinities, Fluoride Affinities, and Heats of Formation of the Second Row Transition Metal Hexafluorides: MF6 (M = Mo, Tc, Ru, Rh, Pd, Ag)
Raluca Craciun et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Molecular Structures and Energetics of the (ZrO2)n and (HfO2)n (n=1-4) Clusters and Their Anions
Shenggang Li et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
3D simulations of M star atmosphere velocities and their influence on molecular FeH lines
S. Wende et al.
ASTRONOMY & ASTROPHYSICS (2009)
Synthetic photometry for carbon rich giants I. Hydrostatic dust-free models
B. Aringer et al.
ASTRONOMY & ASTROPHYSICS (2009)
Molecular astronomy of cool stars and sub-stellar objects
Peter F. Bernath
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2009)
Accurate thermochemistry for transition metal complexes from first-principles calculations
Nathan J. DeYonker et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
High-Level ab Initio Predictions for the Ionization Energy, Bond Dissociation Energies, and Heats of Formations of Iron Carbide (FeC) and Its Cation (FeC+)
Kai-Chung Lau et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
On the Ionization Energy of HfO
Hermann Stoll et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Energy-Consistent Pseudopotentials for the 5d Elements-Benchmark Calculations for Oxides, Nitrides, and Pt2
Benjamin Spohn et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Millimeter/Submillimeter-Wave Spectrum of the VCl+ Radical in its X 4Σ- Ground State
D. T. Halfen et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Accurate Thermochemistry for Transition Metal Oxide Clusters
Shenggang Li et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The Hitchhiker's guide to Fock space
Anna I. Krylov
ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2008)
The Zeeman effect on lines in the (1,0) band of the F4Δ-X4Δ transition of the FeH radical
Jeremy J. Harrison et al.
ASTROPHYSICAL JOURNAL (2008)
MEASUREMENT OF THE MAGNETIC PROPERTIES OF FeH IN ITS X4 Δ AND F4 STATES FROM SUNSPOT SPECTRA
Jeremy J. Harrison et al.
ASTROPHYSICAL JOURNAL (2008)
Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree-Fock case
Mihaly Kallay et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Molecular structures and energetics of the (TiO2)n (n=1-4) clusters and their anions
Shenggang Li et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Quantitative computational thermochemistry of transition metal species
Nathan J. DeYonker et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
First polarimetric observations and modeling of the FeHF4Δ- X4Δ system
N. Afram et al.
ASTRONOMY & ASTROPHYSICS (2007)
Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory
Juergen Gauss et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms:: Coupled cluster and multireference methods
Nikolai B. Balabanov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A molecular-beam optical Stark study of lines in the (1,0) band of the F4Δ7/2-X4Δ7/2 transition of iron monohydride, FeH
Timothy C. Steimle et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Approximate treatment of higher excitations in coupled-cluster theory -: art. no. 214105
M Kállay et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Systematically convergent basis sets for transition metals.: I.: All-electron correlation consistent basis sets for the 3d elements Sc-Zn -: art. no. 064107
NB Balabanov et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
The ab initio limit quartic force field of BH3
MS Schuurman et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
Low-lying electronic states of FeNC and FeCN: A theoretical journey into isomerization and quartet/sextet competition
NJ DeYonker et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Exact decoupling of the Dirac Hamiltonian. I. General theory
M Reiher et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas-Kroll-Hess transformation up to arbitrary order
M Reiher et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Calculation of excited-state properties using general coupled-cluster and configuration-interaction models
M Kállay et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
A theoretical study of the excited states of CrH: Potential energies, transition moments, and lifetimes
G Ghigo et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Electronic spectra of iron monohydride in the infrared near 1.35 and 1.58 μm
WJ Balfour et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
New theoretical line list for the B′ 2Σ+←X 2Σ+ system of 24MgH
S Skory et al.
ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES (2003)
Line intensities and molecular opacities of the FeHF 4Δi-X 4Δi transition
M Dulick et al.
ASTROPHYSICAL JOURNAL (2003)
Theoretical study of the rovibrationally resolved transitions of CaH
PF Weck et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Comparison of the T1 and D1 diagnostics for electronic structure theory:: a new definition for the open-shell D1 diagnostic
TJ Lee
CHEMICAL PHYSICS LETTERS (2003)
Complete basis set limit studies of conventional and R12 correlation methods:: The silicon dicarbide (SiC2) barrier to linearity
JP Kenny et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
The molecular continuum opacity of 24MgH in cool stellar atmospheres
PF Weck et al.
ASTROPHYSICAL JOURNAL (2003)
The molecular line opacity of MgH in cool stellar atmospheres
PF Weck et al.
ASTROPHYSICAL JOURNAL (2003)
B′ ← X rovibrationally resolved photodissociation of 24MgH
PF Weck et al.
ASTROPHYSICAL JOURNAL (2003)
FeH absorption in the near-infrared spectra of late M and L dwarfs
MC Cushing et al.
ASTROPHYSICAL JOURNAL (2003)
Complete characterization of the a 6Δ state of the FeH radical
C Wilson et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Evidence for a Strong Intercombination Transition in FeH at around 510 nm
C Wilson et al.
JOURNAL OF MOLECULAR SPECTROSCOPY (2001)
Detection of the 1.6 μm E 4Π-A 4Π FEH system in sunspot and cool star spectra
L Wallace et al.
ASTROPHYSICAL JOURNAL (2001)
Ab initio study of the lower few states of FeH:: Application of the multireference coupled pair approximation
K Tanaka et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
The FeH radical:: rotational assignment of the a6Δ (v=2) and b6Π (v=1) levels
C Wilson et al.
MOLECULAR PHYSICS (2001)
Higher excitations in coupled-cluster theory
M Kállay et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions
A Berning et al.
MOLECULAR PHYSICS (2000)
A new diagnostic for open-shell coupled-cluster theory
ML Leininger et al.
CHEMICAL PHYSICS LETTERS (2000)
Electronic structure of diatomic molecules composed of a first-row transition metal and main-group element (H-F)
JF Harrison
CHEMICAL REVIEWS (2000)