Vibrational Distributions in N2 with an Improved Calculation of Energy Levels Using the RKR Method

• Type: Article in International Scientific Journal
• Date: 2008

Authors

M. Lino da Silva (Author) FEUP; V. Guerra (Author) FEUP; J. Loureiro (Author) FEUP; P. A. Sá (Author) FEUP

Journal

Title: Chemical Physics

Vol. 348 No. 1

Pages: 187-194

ISSN: 0301-0104

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 32 Citations

ISI Web of Science

Scopus - 46 Citations

INSPEC

Scientific classification

FOS: Natural sciences

CORDIS: Social sciences

Other information

Authenticus ID: P-003-YKD

DOI: 10.1016/j.chemphys.2008.02.048

Abstract (EN): The potential curve of the N2 ground state View the MathML source has been accurately reconstructed using the Rydberg–Klein–Rees (RKR) method extrapolated by a Hulburt and Hirschfelder potential for longer internuclear distances. Solving the corresponding radial Schrödinger equation yields 60 bound levels above v = 0, whose energies may be fitted by the following polynomial expansion: View the MathML source, with the coefficients ai in cm−1 equal to 2378.1, −18.516, 0.26662, −6.2127 × 10−3, and 3.4215 × 10−5, respectively, for i = 1–5. The effects of considering this more accurate potential on the vibrational distribution function of N2(X, v) molecules obtained in nitrogen microwave discharges and post-discharges are compared with previous calculations, using a smaller vibrational manifold.

Language: English

Type (Professor's evaluation): Scientific