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A study of O3, S3, CH2, and Be2 using Kohn–Sham theory with accurate quadrature and large basis sets

✍ Scribed by Murray, Christopher W.; Handy, Nicholas C.; Amos, Roger D.


Book ID
120053687
Publisher
American Institute of Physics
Year
1993
Tongue
English
Weight
905 KB
Volume
98
Category
Article
ISSN
0021-9606

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📜 SIMILAR VOLUMES


Molecular orbital studies of S2N2, (SN)2
✍ P.W. Deutsch; L.A. Curtiss 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 517 KB

Minimal basis set LCAO SCF calculations on SzN2, (SN)z, and (SN)3 have been carried out. A number of electronic configurations for each species were investigated. Triplet states of SzNz and <SN)= and a quartet state of (SN)3 were found to be lowest in energy at rhis level of calculation. The S2N2 mo