PARTRIDGE-SCHWENKE ROVIBRATIONAL ENERGY LEVELS FOR WATER: SPECTROSCOPIC ASSIGNMENT AND COMPARISON WITH EXPERIMENTAL ENERGY LEVELS
Loading...
Date
2008
Authors
Tashkun, Sergei A.
Putilova, Tatiana A.
Mikhailenko, Semen
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
Unambiguous rovibrational spectroscopic assignment (\textit{v}$_1$, \textit{v}$_2$, \textit{v}$_3$, \textit{J}, \textit{K$_a$}, \textit{K$_c$}) up to \textit{J},\textit{K$_a$}=30 of PS energy levels for the (000), (010), (100), (020) and (001) vibrational states of nine isotopic species (H$_2$$^{16}$O, H$_2$$^{18}$O, H$_2$$^{17}$O, HD$^{16}$O, HD$^{18}$O, HD$^{17}$O, D$_2$$^{16}$O, D$_2$$^{18}$O, D$_2$$^{17}$O) of the water molecule will be presented. PS levels were calculated with the help of an accurate isotope dependent potential energy surface by Partridge and Schwenke} \underline{106}(11), 4618-4639 (1997)} and a large basis set. PS levels will be compared with experimental levels collected from the literature. Differences between PS and BT2} \underline{368}, 1087-1094 (2006)} calculated levels for the H$_2$$^{16}$O isotopic species will be also given and discussed.
Description
H. Partridge and D.W. Schwenke, J. Chem. Phys.R.J. Barber J. Tennyson, G.J. Harris and R.N. Tolchenov, Mon. Not. R. Astron.
Author Institution: Laboratory of Theoretical Spectroscopy, Institute of Atmospheric Optics, 1, Akademicheskii Av., 634055 Tomsk, Russia
Author Institution: Laboratory of Theoretical Spectroscopy, Institute of Atmospheric Optics, 1, Akademicheskii Av., 634055 Tomsk, Russia