PRANAB SARKAR

Department of Chemistry, Visva-Bharati University, Santiniketan 731 235, India

Abstract.

We have calculated pure rotational transitions of water molecule from a kinetic energy operator (KEO) with the z-axis perpendicular to the molecular plane. We have used rotational basis functions which are linear combinations of symmetric top functions so that all matrix elements are real. The calculated spectra agree well with the observed values.

Keywords: Pure rotational spectra; Lanczos method; H₂O.

Pacs Nos. 31.10+z