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Variational Calculation of Energies of Highly Excited Rovibrational States of 12C16O2

✍ Scribed by M.B.E Aguir; M.Y Perrin; J Taine

Publisher: Elsevier Science
Year: 2002
Tongue: English
Weight: 163 KB
Volume: 215
Category: Article
ISSN: 0022-2852
DOI: 10.1006/jmsp.2002.8641

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✦ Synopsis

Accurate variational calculations of energies of highly excited rovibrational states of 12 C 16 O 2 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 CO 2 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.

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