✦ LIBER ✦

Computation of the complexation energies of BH3NH3 and BH3PH3

✍ Scribed by Reinhart Ahlrichs; Wolfgang Koch

Publisher: Elsevier Science
Year: 1978
Tongue: English
Weight: 346 KB
Volume: 53
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(78)85411-6

No coin nor oath required. For personal study only.

✦ Synopsis

Extended basis set computations on SCF and CEPA level were performed for BHJNHs and BHsPHs to determine the complexation energy AE and the equilibrium distance r(BX) between the "heavy" atoms. Our CEPA results (SCF in parentheses): AJ!?(BH~NH) = -27(-21.3) kcal/mol, M(LiHsPH3) = -17(-11.8) kcal/mol,r(BN) = l-65(1.68) A,r(BP) = 1.95(1.99) A indicate a mvked influence of electron correlation on these properties.

📜 SIMILAR VOLUMES

The thermal dissociation of NH3BH3

✍ V. Sit; R.A. Geanangel; W.W. Wendlandt 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 205 KB

Infrared spectra of matrix isolated BH3

Infrared spectra of matrix isolated BH3NH3, BD3ND3, and BH3ND3

✍ J. Smith; K.S. Seshadri; David White 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 614 KB

The thermal light emission of NH3 · BH3

✍ R.A. Geanangel; W.W. Wendlandt 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 153 KB

Microwave spectrum and dipole moment of

Microwave spectrum and dipole moment of BH3NH3

✍ R.D. Suenram; L.R. Thorne 📂 Article 📅 1981 🏛 Elsevier Science 🌐 English ⚖ 348 KB

Charge Transfer in the Electron Donor—Ac

Charge Transfer in the Electron Donor—Acceptor Complex BH3NH3

✍ Yirong Mo; Lingchun Song; Wei Wu; Qianer Zhang 📂 Article 📅 2004 🏛 John Wiley and Sons ⚖ 54 KB 👁 2 views

On the interaction of CO and NH3 with BH

On the interaction of CO and NH3 with BH3 and BF3

✍ Charles W. Bauschlicher Jr.; Alessandra Ricca 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 452 KB

BH3CO, BF3CO, BH3NH3, and BF3NH 3 have been studied using density functional theory. The computed geometries are in reasonable agreement with experiment. BF3CO is found to be weakly bound. The binding energies of BH3CO, BH3NH3, and BF3NH 3 have also been computed using the coupled cluster singles an