G+K /sup 1/. sigma. /sup +//sub g/ double-minimum excited state of H/sub 2/. [Born-Oppenheimer potential curve]
We have obtained a Born--Oppenheimer potential curve for the previously uncharacterized third /sup 1/..sigma../sup +//sub g/ state of H/sub 2/, 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/sup -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 /sup 1/..sigma../sup +//sub g/ (1ssigma3dsigma+2p..pi../sup 2/). (AIP)
- Research Organization:
- Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706
- OSTI ID:
- 7134865
- Journal Information:
- J. Chem. Phys.; (United States), Vol. 66:1
- Country of Publication:
- United States
- Language:
- English
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