Journal ArticleDOI
Infrared spectra of the C2O4+ cation and C2O4− anion isolated in solid neon
Mingfei Zhou,Lester Andrews +1 more
TLDR
Based on density functional theory calculations of structures and vibrational frequencies, the 2130.8 and 1274.4 cm−1 bands were assigned to the C2O4+ cation with C2h symmetry, and the 1852.4, 1189.2, and 679.2 cm− 1 bands were allocated to the (CO2−)(CO2)x(x=1,2) anion complexes.Abstract:
Laser ablation of transition metal targets with concurrent 4 K codeposition of CO2/Ne mixtures produces metal independent infrared absorptions at 1658.2 and 1421.6 cm−1 due to CO2− and CO2+. Additional metal independent absorptions at 2130.8 and 1274.4 cm−1, and at 1852.4, 1189.2, and 679.2 cm−1 increase on annealing to 8 K. Isotopic substitution shows that both band sets involve two equivalent CO2 subunits. Based on density functional theory calculations of structures and vibrational frequencies, the 2130.8 and 1274.4 cm−1 bands are assigned to the C2O4+ cation with C2h symmetry, and the 1852.4, 1189.2, and 679.2 cm−1 bands are assigned to the C2O4− anion with D2d symmetry. Evidence is also obtained for (CO2−)(CO2)x(x=1,2) anion complexes.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
Infrared spectra and density functional theory calculations on transition metal nitrosyls. Vibrational frequencies of unsaturated transition metal nitrosyls.
Lester Andrews,Angelo Citra +1 more
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Infrared Spectra of UO2, UO2+, and UO2- in Solid Neon
TL;DR: A series of B3LYP/pseudopotential calculations has been undertaken on oxide species related to the uranyl dication by the addition of one, two, or three electrons as discussed by the authors.
Journal ArticleDOI
Reactions of Laser-Ablated Ag and Au Atoms with Carbon Monoxide: Matrix Infrared Spectra and Density Functional Calculations on Ag(CO)n (n = 2, 3), Au(CO)n (n = 1, 2) and M(CO)n+ (n = 1−4; M = Ag, Au)
Binyong Liang and,Lester Andrews +1 more
TL;DR: In this paper, laser-ablated Ag and Au atoms have been reacted with CO molecules followed by condensation in excess neon at 4 K. Besides the neutral carbonyls, metal carbonyl cations [M(CO)n+ (n = 1−4)] have been formed and identified.
Journal ArticleDOI
The vibrational spectra of CO2+, (CO2)(2)(+), CO2-, and (CO2)(2)(-) trapped in solid neon
TL;DR: In this article, weak infrared absorptions of a photolabile product correspond to the two infrared-active OCO-stretching fundamentals of (CO2)2−.
References
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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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.