Новый уникальный метод точного определения потенциальной функции молекул на основе спектров микроволновых и субмиллиметровых волн: двухатомная молекула

Abstract

A new method for the precise semiempirical determination of the basic parame ters (structural parameters and parameters of the intramolecular potential energy surface, PES) of a molecule on the basis of highly accurate experimental data from the microwave and submillimeterwave regions is suggested. The options and advantages of this method in comparison with the other methods of molecular PES determination are discussed using a diatomic molecule as an appropriate illustration. The HCl molecule is exploited as a suitable example. It is shown with this example that the use of a very limited number (ten for H35Cl and five for D35Cl) of submillimeter-wave line positions allows one to determine the values of the equilibrium rotational parameter, harmonic frequency, and anharmonic coefficients of the third, fourth, and fifth order with accuracy of 0.01 %, 0.01 %, 0.01 %, 2.1 %, and 10.1 %, respectively, in comparison with the analogous results obtained from extensive infrared studies