✦ LIBER ✦

Near Hartree-Fock relative energies of cis- and trans-1,2-difluoroethylene: The insignificance of electron correlation

✍ Scribed by David A. Dixon; Bruce E. Smart; Tadamichi Fukunaga

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 414 KB
Volume: 125
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)87076-2

No coin nor oath required. For personal study only.

✦ Synopsis

The difference in energy between cis-and tram-1,2-difluoroethylene is accurately computed at the SCF level with near Hartree-Fock wavefunctions usmg either of two internally consistent sets of optimized geometries. The inaccuracy of calculations with smaller basis sets is attributed m part to an overestimation of C-F bond dipole-dipole repulsion in the cis

📜 SIMILAR VOLUMES

The electronic structure of 2∑+ boron mo

The electronic structure of 2∑+ boron monosulphide. Comparison of GTO and STO basis sets in near Hartree-Fock calculations of the energy, dipole moment, and isotropic hyperfine coupling constants

✍ John R. Ball; Colin Thomson 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 675 KB

The electronic structure cf 'X3+ BS has been investigated by ab-initio SCF crilculations using both GTO and ST0 basis sets. The computed bond length and hyperfine coupling constants are compared uVith experimental data. ## I. Jntroduction Boron monosulphide (BS) is one of the few diatomic radical