Regularities in the behavior of dipole moment functions of diatomic molecules at very small internuclear separations
نویسندگان
چکیده
A theoretical approach to calculating the dipole moment function of a diatomic molecule at very small internuclear separations has been suggested. The approach is based on the united-atom model and the LS-coupling approximation. Regularities in the behavior of the dipole moments as functions of the internuclear separation, electronic state, and nuclear charge of the molecule have been found. Within the approach, the dipole moment functions of some diatomic molecules, whose united atoms are in groups II, IV, V, VII, and VIII of periods 1–4 of the periodic table, were calculated.
منابع مشابه
Retrieval of interatomic separations of molecules from laser-induced high-order harmonic spectra
We illustrate an iterative method for retrieving the internuclear separations of N2, O2 and CO2 molecules using the high-order harmonics generated from these molecules by intense infrared laser pulses. We show that accurate results can be retrieved with a small set of harmonics and with one or few alignment angles of the molecules. For linear molecules the internuclear separations can also be r...
متن کاملRetrieval of interatomic separations of molecules from high-order harmonic spectra
We illustrate an iterative method for retrieving the internuclear separations of N2, O2 and CO2 molecules using the high-order harmonics generated from these molecules by intense infrared laser pulses. We show that accurate results can be retrieved with a small set of harmonics and with one or few alignment angles of the molecules. For linear molecules the internuclear separations can also be r...
متن کاملDetermination of e ω , e e x ω , e B , and e α using potential energy functions for heteronuclear diatomic molecules via spreadsheet program
In order to represent the potential energy function over the whole range of R, many potentialenergy functions have been proposed. In the present paper, we employ many potential energyfunctions, to use Numerov method for solving the nuclear Schrödinger equation for the IFmolecule, as an example of a heteronuclear diatomic molecules. Then we determine thespectroscopic constants eω , e e x ω , e B...
متن کاملAn Atlas of Forecasted Molecular Data. 1. Internuclear Separations of Main-Group and Transition-Metal Neutral Gas-Phase Diatomic Molecules in the Ground State
Needed spectroscopic data on diatomic molecules can often be found in the superb critical tables of Huber and Herzberg or in the literature published since 1979. Unfortunately, these sources apply to only a fraction of the diatomic species that can exist and so investigators have had to rely on interpolation, additivity, or ad hoc rules to estimate needed values, all of which require other info...
متن کاملInternuclear Separations Using Least Squares and Neural Networks for 46 New Main- Group Diatomics
Combined least-squares and neural-network forecasts for internuclear separations of main-group diatomic molecules, most with from 9 to 12 atomic valence electrons, are presented. We require that the standarddeviation bounds of the forecasts overlap each other; this requirement is met by 65 molecules, of which 46 seem not to have been studied previously. The composite errors average 0.1036Å on e...
متن کامل