Journal ArticleDOI
Infrared Spectra and Density Functional Calculations of Small Vanadium and Titanium Carbonyl Molecules and Anions in Solid Neon
Mingfei Zhou,Lester Andrews +1 more
TLDR
In this paper, laser-ablated vanadium and titanium atoms were reacted with CO molecules during condensation in excess neon, and the V(CO)x and Ti(COx)x (x = 1−6) molecules were formed during deposition or on annealing and photolysis.Abstract:
Laser-ablated vanadium and titanium atoms were reacted with CO molecules during condensation in excess neon. The V(CO)x and Ti(CO)x (x = 1−6) molecules are formed during deposition or on annealing and photolysis. The V(CO)x-, Ti(CO)x- (x = 1−6) anions and TiCO+ cation are also produced and identified on the basis of isotopic substitution and density functional calculations. Selective photolysis and CCl4 doping experiments strongly support the identification of the anions and cation.read more
Citations
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Spectroscopic and theoretical investigations of vibrational frequencies in binary unsaturated transition-metal carbonyl cations, neutrals, and anions.
TL;DR: The laser-ablation method produces mostly neutral atoms with a few percent cations and electrons for capture to make anions; in contrast, thermal evaporation gives only neutral species, so the very recent neon matrix investigations in the laboratory provide carbonyl cation and anions for comparison to neutrals on a level playing field.
Journal ArticleDOI
Spectroscopic and theoretical studies of transition metal oxides and dioxygen complexes.
TL;DR: This work has highlighted the importance of knowing the carrier and removal status of materials before they are exposed to each other in the intermediate stages of decomposition.
Journal ArticleDOI
In situ FTIR studies of primary intermediates of photocatalytic reactions on nanocrystalline TiO2 films in contact with aqueous solutions.
TL;DR: Investigations of surface intermediates of photocatalytic reactions on nanocrystalline TiO(2) films in contact with aqueous solutions revealed the formation of the surface peroxo species, giving the 943 cm(-)(1) band, probably with the surface superoxo Species, TiOO.
Journal ArticleDOI
Metal carbonyl cations: generation, characterization and catalytic application
TL;DR: In this paper, a review article gives an overview of the generation, spectroscopic characterization and catalytic application of metal carbonyls, including the metal carboxycluster cations.
Journal ArticleDOI
Infrared spectroscopy of mass-selected metal carbonyl cations
A.M. Ricks,Z.E. Reed,M.A. Duncan +2 more
TL;DR: In this article, mass-selected infrared photodissociation spectroscopy in the carbonyl stretching region and with density functional theory computations were performed to determine the geometries and electronic structures of metal carbonyls.
References
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Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Density-functional approximation for the correlation energy of the inhomogeneous electron gas
TL;DR: Numerical results for atoms, positive ions, and surfaces are close to the exact correlation energies, with major improvements over the original LM approximation for the ions and surfaces.
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Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
TL;DR: In this article, a contract Gaussian basis set (6•311G) was developed by optimizing exponents and coefficients at the Mo/ller-Plesset (MP) second-order level for the ground states of first-row atoms.
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Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18
A. D. McLean,G. S. Chandler +1 more
TL;DR: In this article, the contracted Gaussian basis sets for molecular calculations are derived from uncontracted (12,8) and ( 12,9) sets for the neutral second row atoms, Z=11-18, and for the negative ions P−, S−, and Cl−.
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Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors
Anthony P. Scott,Leo Radom +1 more
TL;DR: In this paper, scaling factors for fundamental vibrational frequencies, low-frequency vibrations, zero-point vibrational energies (ZPVE), and thermal contributions to enthalpy and entropy from harmonic frequencies determined at 19 levels of theory have been derived through a least-squares approach.