Published January 1, 1977 | Version v1
Journal article

G+K 1Σ+/sub g/ double-minimum excited state of H2

  • 1. Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706

Description

We have obtained a Born--Oppenheimer potential curve for the previously uncharacterized third 1Σ+/sub g/ state of H2, using a correlated 20-term wavefunction of generalized James--Coolidge type. We find this potential curve to have a double-minimum character, with the inner (Rydberg-like) and outer (''ionic'') wells having minima at about 1.99 and 3.30 bohr, respectively, and an intervening maximum at 2.76 bohr. Unlike the extensively studied E+F double-minimum state, the outer well here appears to be the deeper, by some 450 cm-1 in our calculation. The inner and outer minima can apparently be associated with spectral lines that in experimental tables have previously been attributed to distinct G and K electronic states. The appropriate spectroscopic term symbol of this combined state is accordingly G+K 1Σ+/sub g/ (1ssigma3dsigma+2pπ2)

Additional details

Additional titles

Augmented title (English)
Born-Oppenheimer potential curve

Identifiers

Publishing Information

Journal Title
The Journal of Chemical Physics
Journal Volume
66
Journal Issue
1
Series
J. Chem. Phys.
Journal Page Range
303-305
ISSN
0021-9606

INIS

Country of Publication
United States
Country of Input or Organization
United States
INIS RN
8304156
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Descriptors DEI
ELECTRONIC STRUCTURE; ENERGY LEVELS; EXCITED STATES; HYDROGEN; POTENTIAL ENERGY; WAVE FUNCTIONS
Descriptors DEC
ELEMENTS; ENERGY; FUNCTIONS; NONMETALS

Optional Information

Notes
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