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Analysis of Pure Rotational and Vibration‐rotational Spectra of NaCl X 1 Σ + and Quantum‐chemical Calculation of Related Molecular Properties
Author(s) -
Ogilvie J. F.,
Aa Jensen H. J.,
Sauer S. P. A.
Publication year - 2005
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200500090
Subject(s) - chemistry , rotational partition function , adiabatic process , spectral line , rotational–vibrational spectroscopy , atomic physics , quantum number , rotational energy , dipole , rotational transition , wave function , potential energy , computational chemistry , quantum mechanics , molecule , angular momentum , physics , organic chemistry
We fitted published frequency and wave number data for pure rotational and vibration‐rotational spectra, respectively, of 23 Na 35 Cl and 23 Na 37 Cl to derive parameters related to potential energy and to the rotational g factor. For comparison with these experimental data we undertook quantum‐chemical computation of adiabatic corrections, rotational and vibrational g factors, electric dipolar moment and its derivative as a function of internuclear distance in a range near R e as a test of an algebraic approach to spectral analysis; experimental, 0.0287 ± 0.0014, and calculated, 0.02149, values of g r at R e are in moderate agreement. The combined results are discussed from a point of view of computational spectrometry.