Published December 1, 1980
| public
Journal Article
The Rydberg states of trans-butadiene from generalized valence bond and configuration interaction calculations
Chicago
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Abstract
Self-consistent ab initio generalized valence bond (GVB) and configuration interaction (CI) calculations are presented for the Rydberg states of trans-1,3-butadiene. Five Rydberg series were identified, three optically allowed (np_z,, np_x and (nf_x)³) and two optically forbidden (ns and (nd_z)²). It is shown that, except for the à and F bands (which correspond to the non-valence 1 ¹Bu and the valence 2 ¹A, states, respectively) all the transitions observed in the ultra-violet (UV) and electron-impact (EI) spectra, and in the two-photon spectra, can be assigned to members of these Rydberg series.
Additional Information
This work was supported by grants from the National Science Foundation (CHE73-05132) and the NIH (GM-23971) National Institute of General Medical Sciences. Computing assistance was obtained from the Health Sciences Computing Facility of the University of California, Los Angeles, supported by the National Institutes of Health, Research Resources Grant RR-3.Additional details
- Eprint ID
- 120485
- Resolver ID
- CaltechAUTHORS:20230328-002901402
- NSF
- CHE73-05132
- NIH
- GM-23971
- NIH
- RR-3
- Created
-
2023-03-28Created from EPrint's datestamp field
- Updated
-
2023-03-28Created from EPrint's last_modified field
- Other Numbering System Name
- WAG
- Other Numbering System Identifier
- 0144