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Ab initio many body perturbation theoretical study of small sodium cationic clusters

✍ Scribed by A.K Ray


Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
435 KB
Volume
72
Category
Article
ISSN
0038-1098

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πŸ“œ SIMILAR VOLUMES


Ab initio theoretical study of β€˜surface’
✍ Kenro Hashimoto; Keiji Morokuma πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 614 KB

The structures and stabilities of Na( H20)4 and its cation have been investigated at the ab initio HF/6-31 +G(d), HF/6-3 1 + + G( d, p) and MP2/6-3 1 + G( d) levels. For the neutral complex, both the 'surface' structure and the 'interior' structure are found to be minima on the potential energy surf