Results 261 to 270 of about 75,155 (342)

A valence bond study of the dipole moment of CO

Journal of Molecular Structure: THEOCHEM, 1992
Abstract Valence bond calculations of the dipole moment of CO are reported. Unlike the molecular orbital approximation, the simplest valence bond wavefunction gives the correct sign for the dipole moment. The molecular orbital wavefunction is analysed using insights from the valence bond calculations.
Andrew Burritt, Robert G.A.R. Maclagan, Mark R. Morrison   +2 more
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Bond Angle, Dipole Moment, and Base Strength

The Journal of Chemical Physics, 1954
Julian H. Gibbs
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ChemInform Abstract: The CH Bond Dipole Moment in Alkanes.

ChemInform, 1987
P. LAZZERETTI, R. ZANASI, W. T. RAYNES
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On the CH bond dipole moment in alkanes

The Journal of Chemical Physics, 1987
The Thomas–Reiche–Kuhn sum rule, within the acceleration gauge for the transition dipole moment, is used to partition the total number of electrons in a molecule and to define atomic populations, which can be related to corresponding experimental estimates of atomic polar tensors from IR intensities.
P. LAZZERETTI, ZANASI, Riccardo, W. T. RAYNES   +2 more
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Electric bond and group dipole moments

Tetrahedron, 1969
Abstract Three concepts of bond moments are discussed to demonstrate that theoretical values, those determined from spectral intensities, and those from the analysis of experimental dipole moments cannot be combined into a satisfactory single scale of bond and group moments.
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Bond length, dipole moment, and harmonic frequency of CO

The Journal of Chemical Physics, 1993
A detailed comparison of some properties of CO is given, at the modified coupled-pair functional, single and double excitation coupled-cluster (CCSD), and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), using a variety of basis sets.
Leslie A. Barnes, Bowen Liu, Roland Lindh   +2 more
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Some remarks on the C–H bond dipole moment

The Journal of Chemical Physics, 1986
Le moment dipolaire calcule d'une orbitale de liaison naturelle localisee σ CH , a son extremite negative dirigee vers l'hydrogene, en accord avec les conclusions de Wiberg et ...
Alan E. Reed, Frank Weinhold
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Dipole moments of compounds containing a cobalttin bond

Journal of Organometallic Chemistry, 1975
Abstract The molecular electric dipole moments are reported for the series of tin-substituted tetracarbonyl cobalt compounds R n Y m−n Sn{Co(CO) 4 } 4− m ( m = 1–3 ; n ⩽ m ; R = alkyl, phenyl; Y = halogen). The effect of the substituents at the tin atom on the nature of the CoSn bond is established on calculating the (CO) 4 CoSn group ...
L.F. Wuyts, g.P. Van der Kelen
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An upper bound to bond electric dipole moments

Theoretical and Experimental Chemistry, 1985
An upper bound can be set to the dipole moment of the X-H bond (with X+H− polarity) for symmetrical molecules of XH4 and XH3 type from the experimental values of the g factor and bond length. The following upper bounds have been found to the bond dipole moments: CH4 μ(C+H−
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Dipole Moment Derivatives of Free and Hydrogen Bonded O-H Bond of Methanol

Spectroscopy Letters, 1981
Abstract Infrared intensities of fundamental and first overtone bands of O-H stretching mode of methanol are reported in a few hydrogen bonding solvents. From these intensity data the first and second dipole moment derivatives have been computed. It is noticed that the intensity of the fundamental band increases appreciably on hydrogen bonding whereas ...
S. Singh, D. Schiöberg, W. A. P. Luck
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