Open AccessRKR-потенциалы молекул -=SUP=-14-=/SUP=-N-=SUP=-16-=/SUP=-O, -=SUP=-16-=/SUP=-OH в основном электронном состоянии
Author(s) -
Ю.Г. Борков,
О.Н. Сулакшина,
С.В. Козлов,
Т.И. Величко
Publication year - 2020
Publication title -
žurnal tehničeskoj fiziki
Language(s) - English
Resource type - Journals
eISSN - 1726-748X
pISSN - 0044-4642
DOI - 10.21883/os.2020.12.50312.175-20
Subject(s) - pointwise , atomic physics , ab initio , molecule , ab initio quantum chemistry methods , potential energy , energy (signal processing) , chemistry , physics , quantum mechanics , mathematics , mathematical analysis
In this work, molecular parameters of the Dunham type, obtained from the global processing of the experimental vibrational-rotational and rotational transition frequencies of ^{14}N^{16}O and ^{16}OH molecules, were used to construct the RKR potential energy curves. Pointwise defined potentials were approximated by the expansions in variable z_{S}=(r-r_{e})/r. Ab initio calculations of the potential energy functions of these molecules were carried out using the MOLPRO program. Comparisons of the obtained results with those known from the literature are given.