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DIATOMIC MOLECULES FROM EXPERIMENTAL DATA.
FILIPPO TAMASSIA, Dipartimento di Chimica Fisica ed Inorganica, Facoltà di Chimica Industriale, Università di Bologna, Viale del Risorgimento 4, 40136, Bologna, Italy; JOHN M. BROWN, The Physical and Theoretical Chemistry Laboratory, South Parks Road, Oxford, OX1 3QZ, UK; JAMES K. G. WATSON, Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, Ontario, Canada, K1A OR6.
The Hamiltonian for a 2
state of a diatomic molecule has an indeterminacy between the parameters
and AD, which can be removed by a unitary transformation to give either an effective
with
D=0 or an effective
D with
=0. The present work extends this transformation to the magnetic hyperfine and Zeeman terms in the Hamiltonian. Among the hyperfine contributions, the term b I
S is particularly affected by the transformation. Care is therefore required in relating the observed value b to the electron spin density. Similar considerations apply to observed Zeeman parameters. Applications to the spectra of NO and FO will be presented.