“Dunham expansion”的意思、由来-开放百科全书

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Dunham expansion

释义

Relation to conventional band spectrum constants
See also
References

In quantum chemistry, the Dunham expansion is an expression for the rotational-vibrational energy levels of a diatomic molecule:

^[1]

where v and J are the vibrational and rotational quantum numbers.

The constant coefficients are called Dunham parameters with representing the electronic energy. The expression derives from a semiclassical treatment of a perturbational approach to deriving the energy levels.^[2] The Dunham parameters are typically calculated by a least-squares fitting procedure of energy levels with the quantum numbers.

Relation to conventional band spectrum constants

This table adapts the sign conventions from the book of Huber and Herzberg.

^[3]

References

1. ^{{cite journal| last=Dunham|first=J. L.|title=The Energy Levels of a Rotating Vibrator|journal=Phys. Rev. |year=1932|volume=41|pages=721–731|doi=10.1103/PhysRev.41.721|bibcode=1932PhRv...41..721D}}
2. ^{{cite journal|last=Inostroza|first=N. |author2=J.R. Letelier |author3=M.L. Senent|title=On the numerical determination of Dunham’s coefficients: An application to X1 R + HCl isotopomers|journal=Journal of Molecular Structure: THEOCHEM|year=2010|volume=947|pages=40–44|doi=10.1016/j.theochem.2010.01.037}}
3. ^{{cite book | title=Molecular Spectra and Molecular Structure IV. Constants of diatomic molecules | first1=K.P. | last1=Huber | first2=G. | last2=Herzberg | publisher=van Nostrand | year=1979 | location=New York | isbn=0-442-23394-9}}

1 : Spectroscopy

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Relation to conventional band spectrum constants

See also

References