Fourier transform microwave spectrum of and Born–Oppenheimer breakdown effects in tungsten monoxide, WOThis article is part of a Special Issue on Spectroscopy at the University of New Brunswick in honour of Colan Linton and Ron Lees.Dedicated to Ronald M. Lees and Colan Linton, in recognition of their outstanding contributions to science.

2009 ◽  
Vol 87 (5) ◽  
pp. 567-573 ◽  
Author(s):  
Christine Krumrey ◽  
Stephen A. Cooke ◽  
Douglas K. Russell ◽  
Michael C.L. Gerry
Keyword(s):  
Fourier Transform ◽  
Density Functional ◽  
Measurement Accuracy ◽  
Frequency Range ◽  
Vibrational States ◽  
Functional Theory ◽  
A Value ◽  
Microwave Spectrometer ◽  
Internuclear Distances ◽  
The University

Rotational transitions of eight isotopomers of tungsten monoxide, WO, in its X0+ ground electronic state, have been measured in the frequency range 22–26 GHz, using a cavity Fourier transform microwave spectrometer. The samples were prepared by laser ablation of W metal in the presence of O2 and stabilized in pulsed supersonic jets of Ne or Ar. Only the J = 1–0 transition was accessible within the frequency range of the spectrometer. It was measured for the ground (v = 0) and two excited (v = 1, 2) vibrational states. Hyperfine structure due to 183W nuclear spin-rotation coupling was found for 183WO. The overall spectral fit used a Dunham-type expression including Born–Oppenheimer breakdown parameters. Only the v = 0 and 1 states could be fit to the measurement accuracy because of a small perturbation of the v = 2 state. It was necessary to account for the finite nuclear size of the W nucleus in the fit. The resulting parameter V 01W agreed well with a value calculated using density functional theory. Equilibrium internuclear distances re have been evaluated.

scholarly journals Study of Anharmonicity in Zirconium Hydrides Using Inelastic Neutron Scattering and Ab-Initio Computer Modeling

Inorganics ◽  
2021 ◽  
Vol 9 (5) ◽  
pp. 29
Author(s):  
Jiayong Zhang ◽  
Yongqiang Cheng ◽  
Alexander I. Kolesnikov ◽  
Jerry Bernholc ◽  
Wenchang Lu ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Excited States ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Vibrational States ◽  
Functional Theory ◽  
Hydrogen Deuterium ◽  
Zirconium Hydrides

The anharmonic phonon behavior in zirconium hydrides and deuterides, including ϵ-ZrH2, γ-ZrH, and γ-ZrD, has been investigated from aspects of inelastic neutron scattering (INS) and lattice dynamics calculations within the framework of density functional theory (DFT). The harmonic model failed to reproduce the spectral features observed in the experimental data, indicating the existence of anharmonicity in those materials and the necessity of further explanations. Here, we present a detailed study on the anharmonicity in zirconium hydrides/deuterides by exploring the 2D potential energy surface of hydrogen/deuterium atoms and solving the corresponding 2D single-particle Schrödinger equation to obtain the eigenfrequencies, which are then convoluted with the instrument resolution. The convoluted INS spectra qualitatively describe the anharmonic peaks in the experimental INS spectra and demonstrate that the anharmonicity originates from the deviations of hydrogen potentials from quadratic behavior in certain directions; the effects are apparent for the higher-order excited vibrational states, but small for the ground and first excited states.

P—N Bond Length Alterations Monitored by Infrared Absorption and Fourier Transform Raman Spectroscopy in Combination with Density Functional Theory Calculations

2003 ◽  
Vol 57 (8) ◽  
pp. 970-976 ◽  
Author(s):  
M. Bolboaca ◽  
T. Stey ◽  
A. Murso ◽  
D. Stalke ◽  
W. Kiefer
Keyword(s):  
Density Functional Theory ◽  
Fourier Transform ◽  
Density Functional ◽  
Structural Parameters ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Fourier Transform Raman Spectroscopy ◽  
Raman And Infrared Spectroscopy ◽  
Fourier Transform Raman

Fourier transform (FT) Raman and infrared spectroscopy in combination with density functional theory calculations have been applied to the vibrational characterization of the dimeric zinc diphenylphosphanyl(trimethylsilyl)amide complex [(Me3Si)2NZnPh2PNSiMe3]2 and the ortho-metallated species [Li( o-C6H4PPh2NSiMe3)]2·Et2O in relation to their parent starting materials diphenylphosphanyl (trimethylsilyl)amine Ph2P–N(H)SiMe3 and iminophosphorane Ph3P=NSiMe3. The spectroscopic changes evidenced in the spectra were correlated with the structural parameters in order to provide insight as to what extent the P–N bond is affected by the coordination to the metal center. The employment of density functional theory (DFT) calculations in addition to these spectroscopic methods offers the possibility of predicting whether the Lewis-basic imido nitrogen atom is involved in coordination not only in the solid state, but also in the gas phase.

Helically Annelated and Cross-Conjugated β-Oligothiophenes:  A Fourier Transform Raman Spectroscopic and Quantum Chemical Density Functional Theory Study

2007 ◽  
Vol 111 (12) ◽  
pp. 4854-4860 ◽  
Author(s):  
Reyes Malavé Osuna ◽  
Rocío Ponce Ortiz ◽  
Víctor Hernández ◽  
Makoto Miyasaka ◽  
Suchada Rajca ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Fourier Transform ◽  
Quantum Chemical ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Raman Spectroscopic ◽  
Fourier Transform Raman

Parallel Density Functional Theory Energies using the Fourier Transform Coulomb Method†

2004 ◽  
Vol 108 (15) ◽  
pp. 3040-3047 ◽  
Author(s):  
Jon Baker ◽  
László Füsti-Molnar ◽  
Peter Pulay
Keyword(s):  
Density Functional Theory ◽  
Fourier Transform ◽  
Density Functional ◽  
Functional Theory ◽  
The Fourier Transform

scholarly journals TIME-DEPENDENT CURRENT-DENSITY FUNCTIONAL THEORY FOR THE FRICTION OF IONS IN AN INTERACTING ELECTRON GAS

2008 ◽  
Vol 22 (22) ◽  
pp. 3813-3839 ◽  
Author(s):  
V. U. NAZAROV ◽  
J. M. PITARKE ◽  
Y. TAKADA ◽  
G. VIGNALE ◽  
Y.-C. CHANG
Keyword(s):  
Density Functional Theory ◽  
Current Density ◽  
Density Functional ◽  
Local Density ◽  
Electron Gas ◽  
Time Dependent ◽  
Functional Theory ◽  
A Value ◽  
Slow Ions ◽  
Nonlocal Nature

Due to the strongly nonlocal nature of fxc(r,r',ω), the scalar exchange and correlation (xc) kernel of the time-dependent density functional theory (TDDFT), the formula for Q the friction coefficient of an interacting electron gas (EG) for ions tends to give too large a value of Q for heavy ions in the medium- and low-density EG, if we adopt the local-density approximation (LDA) to fxc(r, r', ω), even though the formula itself is formally exact. We have rectified this unfavorable feature by reformulating the formula for Q in terms of the tensorialxc kernel of the time-dependent current-density functional theory, to which the LDA can be applied without intrinsic difficulty. Our numerical results find themselves in considerably better agreement with the experimental stopping power of Al and Au for slow ions than those previously obtained within the LDA to the TDDFT.

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