Variational Calculation of Energies of Highly Excited Rovibrational States of CO2 |
| |
Authors: | MBE AguirMY Perrin J Taine |
| |
Institution: | Laboratoire EM2C du CNRS et ECP, Grande Voie des Vignes, Chatenay-Malabry, 92295, France |
| |
Abstract: | Accurate variational calculations of energies of highly excited rovibrational states of 12C16O2 using a Lanczos recursion are presented. In a first step, we use experimental rovibrational transition frequencies to determine by a least-square fitting procedure a potential energy surface for the CO2 molecule. This potential energy surface is expressed as a multidimensional power series expansion in the normal coordinates. It is then used to determine all the rovibrational energies for symmetry e levels up to a rotational number J=200, a vibrational energy of 13 000 cm−1, and a vibrational angular momentum l=13. |
| |
Keywords: | |
本文献已被 ScienceDirect 等数据库收录! |
|