Determination of the derivatives of the dipole moment of molecules from parameters in Hartree-Fock-Roothaan wave functions

1974 ◽  
Vol 7 (6) ◽  
pp. 667-669
Author(s):  
A. G. Lazarev ◽  
I. F. Kovalev ◽  
V. P. Morozov
Keyword(s):  
Dipole Moment ◽  
Wave Functions ◽  
Hartree Fock ◽  
Derivatives Of

Avoided-crossing molecular-beam spectroscopy of symmetric tops. I. Phosphoryl fluoride (OPF3)

1981 ◽  
Vol 59 (1) ◽  
pp. 150-171 ◽  
Author(s):  
Irving Ozier ◽  
W. Leo Meert
Keyword(s):  
Dipole Moment ◽  
Molecular Beam ◽  
Wave Functions ◽  
Matrix Elements ◽  
Centrifugal Distortion ◽  
Electric Resonance ◽  
Avoided Crossing ◽  
Mixing Matrix ◽  
The Individual

A new avoided-crossing technique using a conventional molecular beam electric resonance spectrometer has been developed for studying symmetric rotors. By means of an external electric field, two levels with different values of K are made nearly degenerate and normally forbidden electric-dipole transitions between the interacting levels are observed. Mixing matrix elements ηST with ΔK = ± 3 arise from the centrifugal distortion dipole moment μD and mixing terms ηHYP, with ΔK = ± 1, ± 2 arise from the nuclear hyperfine Hamiltonian. Explicit expressions for ηHYP are given in an Appendix. Many of these terms break the symmetry of both the rotational and nuclear spin parts of the wave functions. The avoided-crossing method is discussed in detail, with emphasis on its application to the measurement of (A0–B0). It is shown how the technique can be used to determine the perpendicular moment μD, as well as μJ, and μK, the constants which characterize the dependence of the parallel dipole moment μ on J and K, respectively. Other applications include the experimental investigation of the selection rules for the individual terms in ηHYP and the determination of the sign of the rotational g-factors [Formula: see text] and [Formula: see text].∙The method has been applied to phosphoryl fluoride (OPF3). It has been determined that (A0–B0) = 217.4987(44) MHz, μD = 5.856(20) × 10−6 D, μJ = −3.38(10) × 10−6 D, and both [Formula: see text] and [Formula: see text] are negative.

Force Constants and Dipole Moment Derivatives of Ammonia from Hartree‐Fock Calculations

1972 ◽  
Vol 57 (8) ◽  
pp. 3337-3340 ◽  
Author(s):  
Péter Pulay ◽  
Wilfried Meyer
Keyword(s):  
Dipole Moment ◽  
Force Constants ◽  
Hartree Fock ◽  
Derivatives Of

Determination of dipole moment values of anisotropic molecules using Brot's formalism

1990 ◽  
Vol 68 (9) ◽  
pp. 1523-1526
Author(s):  
P. Brito ◽  
M. Mechetti
Keyword(s):  
Molecular Structure ◽  
Dipole Moment ◽  
Dipole Moments ◽  
Dilute Solutions ◽  
Molecular Anisotropy ◽  
Derivatives Of ◽  
Best Parameters

A method for the determination of dipole moment values based on Brot's theory is proposed. It takes into account the influence of the molecular anisotropies of shape and polarizability on the permittivity of a mixture. Starting from measurements performed on dilute solutions and from the knowledge of the molecular structure of some chlorinated derivatives of α-cyanostilbene and 1,3 derivatives of benzene, the best parameters of an ellipsoid used for the representation of a polar anisotropic molecule are determined. The dipole moments obtained, using benzene and tetrachloromethane as solvents, are finally compared to values from the literature. Keywords: dipole moment, Brot's formalism, molecular anisotropy.

Determination of the third derivatives of the dipole moment function of CO2

1983 ◽  
Vol 26 (4) ◽  
pp. 403-405
Author(s):  
O. K. Voitsekhovskaya ◽  
O. N. Sulakshina
Keyword(s):  
Dipole Moment ◽  
Moment Function ◽  
The Third ◽  
Derivatives Of

Determination of the transition dipole moment μi→b(R) in H2 from the measurement of vibrational wave functions

1990 ◽  
Vol 93 (6) ◽  
pp. 3887-3890 ◽  
Author(s):  
Juleon M. Schins ◽  
Laurens D. A. Siebbeles ◽  
Joop Los ◽  
Martin Kristensen ◽  
Henrik Koch
Keyword(s):  
Dipole Moment ◽  
Transition Dipole Moment ◽  
Wave Functions ◽  
Transition Dipole
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