Electric and magnetic properties of carbon monoxide by molecular-beam electric-resonance spectroscopy

Meerts, W. Leo; Leeuw, F. H. de; Dymanus, A.

doi:10.1016/0301-0104(77)87016-x

Cited by 151 publications

(48 citation statements)

References 21 publications

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“…of CO given in Ref. [62]. The current result corrects by roughly 10% the equilibrium purely electronic estimates (−11.86 × 10 −16 using µ exp 0 and −12.01 × 10 −16 obtained using the experimental values of µ exp e , 0.0484 a.u.)…”

Section: Application To Jones Birefringence Of N 2 and Cosupporting

confidence: 78%

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David Bishop's approach to vibrational dynamic contributions to molecular properties: Application to Jones and magnetoelectric birefringences in diatomic molecules

Rizzo

Cappelli

2010

Int J of Quantum Chemistry

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ABSTRACT:The expressions derived by D. M. Bishop for the pure vibrational contributions to the dynamic electric dipole polarizabilities and hyperpolarizabilities of polyatomic molecules (see Bishop, D. M. Rev Mod Phys, 1990, 62, 343) are generalized to arbitrary linear, quadratic and cubic response functions, and then applied to determine the effect of nuclear motion on two diatomic molecules (N 2 and CO) on Jones (and Magnetoelectric) linear birefringences. The influence of nuclear motion on the anisotropy of the refractive index appears to be quite contained: the observable differs from the equilibrium electronic estimate by ≈4% for N 2 , and by ≈8-9% in CO. As a case study, also the effect of vibrations on the temperature independent contribution to Buckingham birefringence of H 2 and D 2 is analyzed and discussed.

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Section: Application To Jones Birefringence Of N 2 and Cosupporting

confidence: 78%

“…[40] of 0.04316 a.u. for the dipole moment of CO [62]. This value is to be compared with the equilibrium purely electronic estimates of −11.86 × 10 −16 and −12.01 × 10 −16 given in Ref.…”

Section: Application To Jones Birefringence Of N 2 and Comentioning

confidence: 97%

David Bishop's approach to vibrational dynamic contributions to molecular properties: Application to Jones and magnetoelectric birefringences in diatomic molecules

Rizzo

Cappelli

2010

Int J of Quantum Chemistry

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“…Far IR rotational spectra [15]. ° Molecular beam electric resonance Stark-Zeeman spectra [17]. p Ion molecule scattering cross sections [18].…”

Section: Calculations Of E(f Z ) E( -F Z ) E(2f Z ) and E( -2fmentioning

confidence: 99%

“…The electric moments of carbon monoxide have been the object of numerous experimental or theoretical studies [14][15][16][17][18][19][20][21][22][23][24][25][26][27], Of particular interest to theory is the determination of Hartree-Fock values for the dipole (p), quadrupole (0), octopole (ß) and hexadecapole (<P) moments from fully numerical calculations (NHF) by Laaksonen, Pyykkö and Sundholm [22]. This makes possible the construction of Gaussiantype basis sets of near Hartree-Fock quality and the subsequent prediction of accurate electric moments via theoretical methods that take into account electron correlation.…”

Section: Introductionmentioning

confidence: 99%

On the Electric Multipole Moments of Carbon Monoxide

Maroulis

1992

Zeitschrift Für Naturforschung A

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“…Although carbon monoxide initially appears to be an easy-to-model molecule, the construction of a molecular model suitable for describing its behavior over a wide range of conditions has not been fully achieved because this molecule has a polarity (C -O + ) [3,4] opposite of the more intuitive configuration (C + O -). Additionally, the fact that it possesses a small dipole moment (0.112 D), a moderate internal polarization (3.5 D Å 2 ) and a large quadrupole moment (-2.45 D Å) confers characteristics that are difficult to model, especially for the correct description of the solid state and for adsorption at low temperatures [5].…”

Section: Introductionmentioning

confidence: 99%

Comparison of molecular models of carbon monoxide for calculation of vapor-liquid equilibrium

Hoyos

Chejne-Janna

2015

Rev. Fac. Ing. Antioquia

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There are a number of molecular models for carbon monoxide developed from different experimental measurements. This paper aims to compare the results that several of these models produced in the calculation of vapor-liquid equilibrium, in order to recommend which model should be used according to the property and phase to be calculated. The selected models included four non-polar models, with one or two Lennard-Jones sites, and four polar models with dipoles or partial charges to represent the polarity of carbon monoxide. Gibbs-ensemble Monte Carlo simulations in the canonical version (NVT-GEMC) were used to determine the densities of the phases in equilibrium, the vapor pressure and vaporization enthalpy between 80 and 130 K with each of the selected models. It was found that the more complex molecular models, SVH, ANC and PGB, better described the density of the saturated liquid (about 7% average deviation), but these models generated deviations higher than 40% for vapor properties and 20% for vaporization enthalpy. On the other hand, the non-polar BLF model generated the lowest deviations for saturation pressure and vapor density (6.8 and 21.5%, respectively). This model, as the model HCB, produces acceptable deviations for liquid density and vaporization enthalpy (between 10 and 12%). The BLF and HCB models, being non-polar and not requiring the calculation of long-range interactions, can be considered as the molecular models presenting the most satisfactory balance between deviations of the results and calculation complexity.----------Keywords: molecular models, thermodynamic properties, vapor-liquid equilibrium, carbon monoxide ResumenExisten varios modelos moleculares para el monóxido de carbono desarrollados a partir de diferentes mediciones experimentales. El objetivo de este trabajo es comparar los resultados que varios de estos modelos producen en el cálculo del equilibrio líquido-vapor en busca de recomendar qué modelo debe ser usado de acuerdo la propiedad y la fase que se desea calcular. Los modelos seleccionados corresponden a cuatro modelos no polares, con uno o dos sitios Lennard-Jones, y cuatro modelos polares, con dipolos o cargas parciales para representar la polaridad del monóxido de carbono. Simulaciones Monte Carlo en la versión Gibbs canónica (NVT-GEMC) se emplearon para determinar las densidades de las fases en equilibrio, la presión de vapor y la entalpia de vaporización entre 80 y 130 K con cada uno de los modelos seleccionados. Se encontró que los modelos más complejos SVH, ANC y PGB, son los que mejor describen la densidad del líquido saturado (alrededor de 7% de desviación promedio), pero estos modelos generan desviaciones mayores al 40% para las propiedades del vapor y al 20% para la entalpia de vaporización. Por otro lado, el modelo nopolar BLF generó las menores desviaciones para la presión de saturación y la densidad del vapor (6.8 y 21.5%, respectivamente). Este modelo, al igual que el modelo HCB, produce desviaciones aceptables para la densidad del líquido y la entalp...

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Electric and magnetic properties of carbon monoxide by molecular-beam electric-resonance spectroscopy

Cited by 151 publications

References 21 publications

David Bishop's approach to vibrational dynamic contributions to molecular properties: Application to Jones and magnetoelectric birefringences in diatomic molecules

David Bishop's approach to vibrational dynamic contributions to molecular properties: Application to Jones and magnetoelectric birefringences in diatomic molecules

On the Electric Multipole Moments of Carbon Monoxide

Comparison of molecular models of carbon monoxide for calculation of vapor-liquid equilibrium

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