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Theoretical studies of equilibrium geometries of AHn molecules

✍ Scribed by Robert Ditchfield; Kurt Seidman

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
328 KB
Volume
54
Category
Article
ISSN
0009-2614

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✦ Synopsis

The changes in single-determmant molecular orbital cquihbrium geometries of AH,(A = C, N, 0 or F) molecules which result from taking account of correlation between eiectrons of opposite spin are prewnted. Such correlation corrections to singlc-dctcrminani ground state wavcfunctions and cncgies are calculated usmg M0ller-Plcscet perturbation theory tzrmv na!ed at second order. Equdibrium geometries calculated usmg a split valence shell basis set augmented by polarization functions on the A atom are compared with experimental v;ilues.

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Accurate theoretical estimates of the el
Accurate theoretical estimates of the electron affinities of AHn molecules by isogyric comparisons. Proton affinities of AHnβˆ’ anions
✍ 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,