Dissociation Energies For Electronic States Research Articles

Accurate vibrational energy spectra and dissociation energies of some diatomic electronic states

An algebraic method (AM) used to study the full vibrational spectra of diatomic systems, and an analytical formula used to calculate accurate molecular dissociation energies are applied to study the full vibrational spectra and molecular dissociation energies of some electronic states of homonuclear and heteronuclear diatomic molecules and diatomic ions. Studies show that the AM method and the analytical expression are reliable and economical physical methods for studying full vibrational spectra and molecular dissociation energies of diatomic electronic systems theoretically. They are particularly useful for those diatomic systems whose high-lying vibrational energies may not be available.

Accurate studies on the full vibrational energy spectra and molecular dissociation energies for some electronic states of the Li2 molecule

It is usually very difficult to directly obtain molecular dissociation energy De and all accurate high-lying vibrational energies for most diatomic electronic states using modern experimental techniques or quantum theories, and it is also very difficult to give accurate analytical expression for diatomic molecular dissociation energy. This study proposes a new analytical formula for obtaining accurate molecular dissociation energy based on the LeRoy and Bernstein's energy expression in dissociation limit. A set of full vibrational energy spectra for some electronic states of Li2 molecule are studied using the algebraic method (AM) suggested recently, and the corresponding accurate molecular dissociation energies are evaluated using the proposed new formula and high-lying AM vibrational energies. The results show that the AM spectra and the new theoretical dissociation energies agree very well with experimental data, and thereby providing a new physical approach to generating accurate dissociation energies for electronic states of diatomic molecules.

Studies on the full vibrational energy spectra and molecular dissociation energies for some electronic states of Na2 molecule

Modern experimental methods or accurate quantum theory methods usually may obtain a vibrational energy subset［Ev］ containing m energies, but it may be very difficult to have all the excited highlying vibrational energies f or the electronic states of most diatomic molecules. Since the full vibrational spectrum and the molecular dissociation energies of the electronic states of Na 2 molecule are very important in many studies and applications, the vibrationa l spectroscopic constants and the full vibrational spectra of some electronic st ates of Na2 molecules are acqnired using the algebraic method (AM), and the di ssociation energy (DE) of these states are obtained using the algebraic energy m ethod (AEM). The results show that AM can give accurate vibrational spectroscopi c constants and correct full vibrational energy spectrum {Ev} from experim ental vibrational energy subset［Ev］, and the molecular dissociation energies obtained using the AEM have much better accuracy than those generated u sing the vibrational constants given in the literature. The AEM can give reliabl e values of the dissociation energies for some excited electronic states whose D E may not be available in the literture.

Accurate studies on the full vibrational energy spectra and molecular dissociation energies for some electronic states of N2 molecule

It is usually very difficult to directly obtain molecular dissociation energy D e and all accurate high-lying vibrational energies for most diatomic electronic states using modern experimental techniques or quantum theories, and it is also very difficult to give accurate analytical expression for diatomic molecular dissociation energy. This study proposes a new analytical formula for obtaining accurate molecular dissociation energy based on the LeRoy and Bernstein’s energy expression in dissociation limit. A set of full vibrational energy spectra for some electronic states of N 2 molecule are studied using the algebraic method (AM) suggested recently, and the corresponding accurate molecular dissociation energies are evaluated using the proposed new formula and high-lying AM vibrational energies. The results show that the AM spectra and the new theoretical dissociation energies agree excellently with experimental data, and thereby providing a new physical approach to generating accurate dissociation energies for electronic states of diatomic molecules.

A simple approximation to ionic dissociation energies of electronic states of diatomic molecules

A simple method is proposed for calculating the dissociation energies of electronic states of diatomic molecules from the experimental vibrational Dunham coefficients. The procedure is based on the near-dissociation expansion for vibrational levels, which requires that these levels have the correct functional dependence on the long-range interatomic potential. Tests are reported which show that the method gives good results when applied to electronic states which dissociate into ion pairs.