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Ab initio molecular orbital study on the formic acid dimer

✍ Scribed by Hayashi, Soichi; Umemura, Junzo; Kato, Shigeki; Morokuma, Keiji


Book ID
120563205
Publisher
American Chemical Society
Year
1984
Tongue
English
Weight
623 KB
Volume
88
Category
Article
ISSN
0022-3654

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Ab initio molecular orbital study of dim
✍ Anthony Popowicz; Takanobu Ishida πŸ“‚ Article πŸ“… 1981 πŸ› Elsevier Science 🌐 English βš– 413 KB

Various dlmer configurations of iluoroform have been mdied by means of the GAUSSIAN-70 &on&n usmg the rnmlmal STO-3G basis set The largest dunenzation energy, 0 68 kul/mol. occurs in an end-to-end bnear geometry wth a H...F distance. of 2 3 A and the electron donor molecule tilted at 45O with respec