Molecular structure of metal halides
M Hargittai - Chemical Reviews, 2000 - ACS Publications
Molecular Structure of Metal Halides | Chemical Reviews ACS ACS Publications C&EN CAS
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First-principles study of large-amplitude dynamic Jahn–Teller effects in vanadium tetrafluoride
Transition metal tetrahalides are a class of highly symmetric molecules for which very few
spectroscopic data exist. Exploratory ab initio calculations of electronic potential energy …
spectroscopic data exist. Exploratory ab initio calculations of electronic potential energy …
Thermodynamic functions and formation enthalpies of scandium trihalides molecules
EL Osina, AV Gusarov - High Temperature, 2015 - Springer
A critical analysis of experimental and theoretical data on the structure and vibration
frequencies of scandium trihalides molecules is performed. The values of molecular …
frequencies of scandium trihalides molecules is performed. The values of molecular …
Jahn−Teller Effect in VF3
VG Solomonik, JE Boggs… - The Journal of Physical …, 1999 - ACS Publications
A computational study of the two lowest-lying electronic states, 3A '2 and 3E '', of the VF3
molecule is reported. Highly sophisticated methods were used, including the coupled-cluster …
molecule is reported. Highly sophisticated methods were used, including the coupled-cluster …
Approaching the basis set limit for transition metal compounds with highly polar bonds: A benchmark coupled-cluster study of the ScF3 and FeF3 molecular structures …
VG Solomonik, JF Stanton, JE Boggs - The Journal of chemical physics, 2005 - pubs.aip.org
The molecular equilibrium geometries, quadratic and cubic force constants, vibrational
frequencies, and infrared intensities of scandium and iron trifluorides are determined ab …
frequencies, and infrared intensities of scandium and iron trifluorides are determined ab …
Molecular structure and spectra of titanium and vanadium trifluorides: Complete basis set CCSD (T) study
VG Solomonik, AA Mukhanov - Russian Journal of Physical Chemistry A, 2014 - Springer
Quantum chemical study on TiF 3 and VF 3 molecules was carried out using the CCSD (T)
coupled cluster method using the triple-, quadruple-, and quintuple-zeta basis set and an …
coupled cluster method using the triple-, quadruple-, and quintuple-zeta basis set and an …
Molecular structures, vibrational frequencies and isotropic hyperfine coupling constants of FeF3 and MnF2: an ab initio molecular orbital study
G Scholz, R Stösser - Journal of Molecular Structure: THEOCHEM, 1999 - Elsevier
New values for the equilibrium structures, harmonic vibrational frequencies and, for the first
time to isotropic ESR hyperfine coupling constants Aiso of the molecules FeF3 and MnF2 …
time to isotropic ESR hyperfine coupling constants Aiso of the molecules FeF3 and MnF2 …
Electronic Structure and Magnetic Properties of Y2Ti(μ-X)2TiY2 (X, YH, F, Cl, Br) Isomers
CM Aikens, MS Gordon - The Journal of Physical Chemistry A, 2003 - ACS Publications
The electronic structure and magnetic properties of homodinuclear titanium (III) molecules
with halide and hydride ligands have been studied using single-and multireference …
with halide and hydride ligands have been studied using single-and multireference …
Structure and spectra of the molecules of manganese, iron, and cobalt trifluorides: A CCSD (T) study in the complete basis set
VG Solomonik, AA Mukhanov - Journal of Structural Chemistry, 2012 - Springer
The coupled-cluster singles and doubles with perturbative triples (CCSD (T)) method in
triple-, quadruple-, and quintuple-zeta basis sets with extrapolation to the complete basis set …
triple-, quadruple-, and quintuple-zeta basis sets with extrapolation to the complete basis set …
On the structure of the FeF3 molecule
M Hargittai - The Journal of chemical physics, 2005 - pubs.aip.org
With increasing computational possibilities the question of critical comparison of computed
results with experimental data gains importance. Differences in the physical meaning of …
results with experimental data gains importance. Differences in the physical meaning of …