✦ LIBER ✦

AB initio calculations on intermolecular forces. The systems He…HF and He…H2O

✍ Scribed by Hans Lischka

Publisher: Elsevier Science
Year: 1973
Tongue: English
Weight: 452 KB
Volume: 20
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(73)85195-4

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Improving the One-Electron States of ab

Improving the One-Electron States of ab initio GTO Calculations in Momentum Space. Tests on two-Electron Systems: H−, He and Li−+

✍ Joseph Delhalle; Joseph G. Fripiat; Mireille Defranceschi 📂 Article 📅 2010 🏛 Wiley (John Wiley & Sons) ⚖ 476 KB 👁 2 views

Quantum mechanical scattering calculatio

Quantum mechanical scattering calculations on a spline-fitted ab initio surface: the He + H+2 (ν = 0, 1, 2) → HeH+ + H reaction

✍ C. Stroud; N. Sathyamurthy; R. Rangarajan; L.M. Raff 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 378 KB

Ab initio MO calculations on the electro

Ab initio MO calculations on the electronics structures of H2S+ and H2O+

✍ H. Sakai; S. Yamabe; T. Yamabe; K. Fukui; H. Kato 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 537 KB

Ab initio molecular orbital calculations

Ab initio molecular orbital calculations on F+H2→HF+H and OH+H2→ H2O+H using unrestricted Møller-Plesset perturbation theory with spin projection

✍ H.Bernhard Schlegel; Carlos Sosa 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 437 KB

Ab initio calculation of the K-shell exc

Ab initio calculation of the K-shell excitation and ionization energies of CH4, NH3, H2O, and HF

✍ P.W. Deutsch; L.A. Curtiss 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 458 KB

High-level ab initio calculations on the

High-level ab initio calculations on the structures and relative stabilities of [O, P, H] systems and their cations

✍ M. Esseffar; A. Luna; O. Mó; M. Yáñez 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 647 KB

Ab initio molecular orbital calculations at levels of theory beyond G2 have been used to study the structures, relative stabilities, ionization potentials and heats of formation of [0, P, H] neutral and cationic species, which are involved in the reactions of P+ with water in the gas phase. OPH('A"