Correlated ab Initio Electronic Structure Calculations for Large Molecules
โ Scribed by Friesner, Richard A.; Murphy, Robert B.; Beachy, Michael D.; Ringnalda, Murco N.; Pollard, W. Thomas; Dunietz, Barry D.; Cao, Yixiang
- Book ID
- 115509893
- Publisher
- American Chemical Society
- Year
- 1999
- Tongue
- English
- Weight
- 165 KB
- Volume
- 103
- Category
- Article
- ISSN
- 1089-5639
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๐ SIMILAR VOLUMES
Gausshn basis sets of (Ss, Zp) for carbon, nitrogen, and oxygen, and (7s. Ip) for phosphorous and sulfur hake been ds\eloped for ab initio calculations of biological molecules. Double zeta contracted bases are gRen for all five atoms\_ Minimum bases are given for carbon. nitrogen and oxygen, and a m
## Abstract Recently synthesized compounds Pr~3~Co~13~B~2~ and Pr~5~Co~19~B~6~ belong to the R~m+n~Co~5m+3n~B~2n~ family with (m = 2, n = 1) and (m = 2, n = 3), respectively. They are studied because of their possible use as permanent magnets. The electronic structure is investigated by the tight