Calculations of vibrational-rotational coupling constants in diatomic molecules

1979 ◽  
Vol 49 (1) ◽  
pp. 124-134 ◽  
Author(s):  
S. Noor Mohammad
Keyword(s):  
Diatomic Molecules ◽  
Coupling Constants ◽  
Rotational Coupling

The Hyperfine Structure in the Rotational Spectrum of CuCl

1977 ◽  
Vol 32 (12) ◽  
pp. 1477-1479
Author(s):  
E. Tiemann ◽  
J. Hoeft
Keyword(s):  
Hyperfine Structure ◽  
Vibrational State ◽  
Rotational Transition ◽  
Coupling Constants ◽  
Rotational Spectrum ◽  
Ground Vibrational State ◽  
Quadrupole Coupling ◽  
Magnetic Spin ◽  
Nuclear Quadrupole ◽  
Rotational Coupling

Abstract The hyperfine structure of the rotational transition J = 1 ← 0 of 63Cu35Cl in the ground vibrational state was observed. The analysis resulted in the following nuclear quadrupole coupling constants: 63Cu: e q0 Q= +16.08(20) MHz; 35Cl: eq0 Q = - 32.25(15) MHz. The influence of the small magnetic spin rotational coupling of both nuclei on the hyperfine spectrum is discussed.

scholarly journals OPTIMIZED QUASIPARTICLE DENSITY FUNCTIONAL AND GREEN’S FUNCTIONS METHOD TO COMPUTING BOND ENERGIES OF DIATOMIC MOLECULES

2021 ◽  
pp. 86-93
Author(s):  
A. Ignatenko ◽  
A. Svinarenko ◽  
V. Mansarliysky ◽  
T. Sakun
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Green's Functions ◽  
Green’S Functions ◽  
Diatomic Molecules ◽  
Coupling Constants ◽  
Photoelectron Spectra ◽  
Bond Energies ◽  
Spectral Parameters ◽  
Functional Theory

It is presented an advanced approach to computing the energy and spectral parameters  of the diatomic molecules, which is based on the hybrid combined density functional theory (DFT) and the Green’s-functions (GF) approach. The Fermi-liquid quasiparticle version of the density functional theory is modified and used. The density of states, which describe the vibrational structure in photoelectron spectra, is defined with the use of combined DFT-GF approach and is well approximated by using only the first order coupling constants in the optimized one-quasiparticle approximation. Using the combined DFT-GF approach to computing the spectroscopic factors of diatomic molecules leads to significant simplification of the calculation procedure and increasing an accuracy of theoretical prediction. As illustration, the results of computing the bond energies in a number of known diatomic molecules are presented and compared with alternative theoretical results, obtained within discrete-variational , muffin-tin orbitals and other methods.

A Theoretical Study of the Vibrational Dependence of the Nuclear Quadrupole Coupling Constants of some Diatomic Molecules

1994 ◽  
Vol 49 (1-2) ◽  
pp. 133-136
Author(s):  
E.A.C. Lucken
Keyword(s):  
Field Gradient ◽  
Theoretical Study ◽  
Diatomic Molecules ◽  
Quadrupole Coupling Constant ◽  
Coupling Constants ◽  
Coupling Constant ◽  
Nuclear Quadrupole Coupling Constant ◽  
Second Derivatives ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

Abstract The nuclear quadrupole coupling constant was calculated as a function of inter nuclear distance for nine quadrupolar nuclei in eight diatomic molecules by the STO 321G method. From the value of the field-gradient and its first and second derivatives the vibrational dependence of the coupling constants were calculated and shown to com pare satisfactorily with experiment. The behaviour of the field-gradient as a function of inter nuclear distance can in most cases be rationalized in terms of the field-gradient that will arise for the infinitely separated atoms.

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