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

• Tipo: Artigo em Revista Científica Internacional
• Data: 2008

Autores

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

Revista

Título: Chemical Physics

Vol. 348 Nº 1

Páginas: 187-194

ISSN: 0301-0104

Editora: Elsevier

Indexação

ISI Web of Knowledge - 32 Citações

ISI Web of Science

Scopus - 46 Citações

INSPEC

Classificação Científica

FOS: Ciências exactas e naturais

CORDIS: Ciências Sociais

Outras Informações

ID Authenticus: 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.

Idioma: Inglês

Tipo (Avaliação Docente): Científica