A further step towards a calculated room temperature line list for H 2 16 O with experimental accuracy
Abstract
A water (H 2 O) Potential Energy Surface (PES), which reproduces more than 90 % of the experimentally derived rotation-vibration energy levels of H 2 16 O with rotation excitation, J , up to 15 with a standard deviation of only 0.01 cm −1 is provided. Only levels with J ≤ 27 are included in the HITRAN room temperature line list: levels with J between 16 sand 27 are predicted with a standard deviation of about 0.013 cm −1 . Line intensity calculations using wavefunctions generated with this PES and a less accurate PES are compared using the same dipole moment surface (DMS) showing differences of up to 1.5%. The importance of using accurate wavefunctions both in terms of convergence of their representation and the reliability of the underlying PES used is discussed.
Fields of Study & Subjects
Spectroscopy and Laser Applications
Laser-induced spectroscopy and plasma
Atomic and Molecular Physics
Publication details
- Journal / source
- Journal of Quantitative Spectroscopy and Radiative Transfer
- Publisher
- Elsevier BV
- Volume
- 354
- Pages
- 109863–109863
- Publication date
- 11 February 2026
- Language
- EN