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QQseparations in typeBband envelopes of asymmetric top molecules

Authors
Journal
Spectrochimica Acta Part A Molecular Spectroscopy
0584-8539
Publisher
Elsevier
Publication Date
Volume
30
Issue
6
Identifiers
DOI: 10.1016/0584-8539(74)80112-1
Disciplines
  • Physics

Abstract

Abstract Unresolved type B infrared bands of asymmetric top molecules often exhibit PQQR structure. A formula for the separation of the Q branches has been developed to fit measured values as reported in the literature and also the synthetic contours calculated by B adger and Z umwalt and by U eda and S himanouchi: Δ v( QQ) = p(O.93 − 0.63 | K | 1.3)[( A + B + C) T] 1 2 , where A, B and C are the rotational constants in cm −1, p = ( A — C)/ B, and K = (2 B — A — C)/ ( A — C). Agreement with observed separations is quite satisfactory for molecules with asymmetry parameters in the range −1 < K ≤ +0.7.

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