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Accurate electron affinities of several diatomic and triatomic molecules

✍ Scribed by Juan J. Novoa; Fernando Mota


Book ID
103023710
Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
277 KB
Volume
123
Category
Article
ISSN
0009-2614

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✦ Synopsis


The electron affinity of several diatomic and triatomic molecules is computed with an error of less than 0.1 eV usmg the second-order Msller-Plesset method and a 6-311+ G(2d,2p) basis set. The importance of the zero-point energy correction is tested and a comparison with the results obtained with other basks sets is made.


πŸ“œ SIMILAR VOLUMES


Accurate theoretical estimates of the el
✍ John A. Pople; Paul von RaguΓ© Schleyer; JosΓ© Kaneti; GΓΌnther W. Spitznagel πŸ“‚ Article πŸ“… 1988 πŸ› Elsevier Science 🌐 English βš– 457 KB

Electron affinities of AH, molecules (A = Li to Cl) are estimated by ab initio molecular orbital theory, using isogyric comparisons with the hydrogen molecule. Results agree with experimental data to within 0.1 eV for first-row and most second-row compounds. Electron affinities are predicted for BH,