High-level ab initio predictions for the ionisation energy, bond dissociation energies and heats of formation of zirconium oxide and its cation (ZrO/ZrO+)

Article Chemistry, Physical

Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium

Filippo Lipparini et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

添加到收藏夹

Article Chemistry, Physical

Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules

Lan Cheng et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

添加到收藏夹

Article Chemistry, Physical

Prediction of Bond Dissociation Energies/Heats of Formation for Diatomic Transition Metal Compounds: CCSD(T) Works

Zongtang Fang et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

添加到收藏夹

Article Chemistry, Physical

High-Level ab Initio Predictions for the Ionization Energies, Bond Dissociation Energies, and Heats of Formation of Titanium Oxides and Their Cations (TiOn/TiOn+, n=1 and 2)

Yi Pan et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

添加到收藏夹

Article Chemistry, Physical

Rotationally Resolved State-to-State Photoelectron Study of Molybdenum Monoxide Cation (MoO+)

Zhihong Luo et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2016)

添加到收藏夹

Article Chemistry, Physical

Dissociation energies of Ag-RG (RG = Ar, Kr, Xe) and AgO molecules from velocity map imaging studies

Graham A. Cooper et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

添加到收藏夹

Article Chemistry, Physical

Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?

Xuefei Xu et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

添加到收藏夹

Article Chemistry, Physical

Rotationally resolved state-to-state photoelectron study of zirconium monoxide cation (ZrO+)

Zhihong Luo et al.

MOLECULAR PHYSICS (2015)

添加到收藏夹

Article Chemistry, Physical

Rotationally resolved state-to-state photoionization and the photoelectron study of vanadium monocarbide and its cations (VC/VC+)

Yih Chung Chang et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

添加到收藏夹

Article Chemistry, Physical

Rotationally resolved state-to-state photoelectron study of niobium carbide radical

Zhihong Luo et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

添加到收藏夹

Article Chemistry, Physical

Rotationally resolved state-to-state photoionization and photoelectron study of titanium carbide and its cation (TiC/TiC+)

Zhihong Luo et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

添加到收藏夹

Article Physics, Atomic, Molecular & Chemical

State-to-state Photoionization Dynamics of Vanadium Nitride by Two-color Laser Photoionization and Photoelectron Methods

Huang Huang et al.

CHINESE JOURNAL OF CHEMICAL PHYSICS (2013)

添加到收藏夹

Article Chemistry, Physical

High-level ab initio predictions for the ionization energy, bond dissociation energies, and heats of formation of cobalt carbide (CoC) and its cation (CoC+)

Kai-Chung Lau et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

添加到收藏夹

Article Chemistry, Physical

Communication: A vibrational study of titanium dioxide cation using the vacuum ultraviolet laser pulsed field ionization-photoelectron method

Yih-Chung Chang et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

添加到收藏夹

Article Chemistry, Physical

Rovibronically selected and resolved two-color laser photoionization and photoelectron study of cobalt carbide cation

Huang Huang et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

添加到收藏夹

Article Chemistry, Physical

Rovibronically selected and resolved two-color laser photoionization and photoelectron study of titanium monoxide cation

Huang Huang et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

添加到收藏夹

Article Chemistry, Physical

Performance of Density Functional Theory for Second Row (4d) Transition Metal Thermochemistry

Marie L. Laury et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

添加到收藏夹

Article Chemistry, Physical

Heats of Formation for CrO, CrO2, and CrO3: An Extreme Challenge for Black-Box Composite Procedures

Bun Chan et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

添加到收藏夹

Article Chemistry, Physical

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)

添加到收藏夹

Article Chemistry, Physical

Laser induced fluorescence and dispersed fluorescence spectra of zirconium monoxide between 460 and 560 nm

Walter J. Balfour et al.

CHEMICAL PHYSICS LETTERS (2010)

添加到收藏夹

Article Chemistry, Physical

Rovibronically selected and resolved two-color laser photoionization and photoelectron study of nickel carbide cation

Yih Chung Chang et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

添加到收藏夹

Article Chemistry, Physical

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)

添加到收藏夹

Article Chemistry, Physical

Electronic Structure and Bonding of the Early 3d-Transition Metal Diatomic Oxides and Their Ions: ScO0,±, TiO0,±, CrO0,±, and MnO0,±

Evangelos Miliordos et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2010)

添加到收藏夹

Article Chemistry, Physical

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)

添加到收藏夹

Article Chemistry, Physical

Rovibronically Selected and Resolved Two-Color Laser Photoionization and Photoelectron Study of the Iron Carbide Cation

Y. -C. Chang et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

添加到收藏夹

Review Chemistry, Physical

Quantitative computational thermochemistry of transition metal species

Nathan J. DeYonker et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

添加到收藏夹

Article Chemistry, Physical

Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd

Kirk A. Peterson et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Chemistry, Physical

A spectroscopic study of the rhodium monoboride molecule

P. K. Chowdhury et al.

MOLECULAR PHYSICS (2007)

添加到收藏夹

Article Chemistry, Physical

The lowest-lying doublet electronic states of CoC - A theoretical study

AC Borin et al.

CHEMICAL PHYSICS LETTERS (2006)

添加到收藏夹

Article Chemistry, Physical

Accurate ab initio predictions of ionization energies of hydrocarbon radicals:: CH2, CH3, C2H, C2H3, C2H5, C3H3, and C3H5 -: art. no. 224310

KC Lau et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Chemistry, Physical

HEAT:: High accuracy extrapolated ab initio thermochemistry

A Tajti et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

添加到收藏夹

Review Chemistry, Physical

Similarities and differences in the structure of 3d-metal monocarbides and monoxides

GL Gutsev et al.

THEORETICAL CHEMISTRY ACCOUNTS (2003)

添加到收藏夹

Article Chemistry, Physical

Accurate correlation consistent basis sets for molecular core-valence correlation effects: The second row atoms Al-Ar, and the first row atoms B-Ne revisited

KA Peterson et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

添加到收藏夹

Article Chemistry, Physical

The permanent electric dipole moments of iron monocarbide, FeC

TC Steimle et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

添加到收藏夹

Article Chemistry, Physical

Theoretical investigation of iron carbide, FeC

D Tzeli et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

添加到收藏夹

Article Astronomy & Astrophysics

The millimeter-wave spectrum of NiC (X1Σ+) and CoC (X2Σ+)

MA Brewster et al.

ASTROPHYSICAL JOURNAL (2001)

添加到收藏夹

Article Chemistry, Physical

Higher excitations in coupled-cluster theory

M Kállay et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

添加到收藏夹

Article Chemistry, Physical

Theoretical study of first-row transition metal oxide cations

Y Nakao et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

添加到收藏夹

Article Chemistry, Physical

Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions

A Berning et al.

MOLECULAR PHYSICS (2000)

添加到收藏夹

Review Chemistry, Multidisciplinary

Electronic structure of diatomic molecules composed of a first-row transition metal and main-group element (H-F)

JF Harrison

CHEMICAL REVIEWS (2000)

添加到收藏夹

High-level ab initio predictions for the ionisation energy, bond dissociation energies and heats of formation of zirconium oxide and its cation (ZrO/ZrO+)

相关参考文献

导出引文

分享论文