G+K 1Σ+/sub g/ double-minimum excited state of H2
Creators
- 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
- DOI
- 10.1063/1.433624;
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
- Updated automatically by Metadata and Full-Text Enrichment Agent