Hyperfine structure constants for diatomic molecules
نویسندگان
چکیده
منابع مشابه
Hyperfine Structure Constants for Diatomic Molecules
The multiconfiguration valence-bond method (VB) is applied to diatomic molecules using the Hartree-Fock (HF) atomic basis set. The hyperfine constant, Fermi contact term, is computed as a function of the interatomic separation for the X2∏ ground state of 17OH and X1∑ ground state of 107AgH+ molecules. This study leads to a number of conclusions about the influence of correlation and polarizatio...
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Molecules are of course atoms that are held together by shared valence electrons. That is, most of each atom is pretty much as it would be if the atom were isolated, but one or a few electrons are located in regions (for example, between two atomic cores) where they lead to an overall attractive e®ect. To see roughly how this works, you might consider the case of two protons and two electrons a...
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The IH hyperfine coupling constants of free radicals and ions have been successfully studied by our newly modified s-p· separation type INDO-MO method->, and the most of our calculated coupling constants are significantly better than the corresponding results of the conventional INDO-MO method."" The nuclear hyperfine coupling constant is assumed to be directly proportional to the 2s spin densi...
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The reliability of density functional theory and other electronic structure methods is examined for anharmonicities and spectroscopic constants of the ground electronic states of several diatomic molecules. The equilibrium bond length re , harmonic vibrational frequency ve , vibrational anharmonicity vexe , rotational constant Be , centrifugal distortion constant D̄e , and vibration-rotation int...
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Photoionization has been used to produce ions of N2 , 0 2 . and CO in definite excited states. Deactivating collisions of these ions with molecular gases were described in paper I, where the cross sections of ions with thermal velocity are given for various electronic and vibrational states. By application of an electric field the charged particles are accelerated yielding information on the in...
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ژورنال
عنوان ژورنال: Journal of Research of the National Institute of Standards and Technology
سال: 1998
ISSN: 1044-677X
DOI: 10.6028/jres.103.014