✦ LIBER ✦
A note on scf mo ci calculations on the ground and low-lying excited states of rectangular H4: an excimer model system
✍ Scribed by John D. Goddard; Imre G. Csizmadia
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 442 KB
- Volume
- 43
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Ab initio self-consistent field molecular orbital calculations in an cxtendcd gauuian basis set plus conliguration intcraction calculations have been performed on the rectangular approach of two hydrogen molcculcs with fotcd bond lcrrgths lo form square 114. Results for the ground and two low-lying excited clcctronic states arc reported One of these cxcircd electronic states of H4 conclatcs with a ground state (X ' Zi) hydrogen molecule and a hydrogen molecule in its lowest singlet excited state (B IL.;) at infinite intermolecular distance and, therefore. may be classified as an cxcimcr state.