✦ LIBER ✦

AB initio calculations of the stability of the OH+4 and FH+3 ions

✍ Scribed by O.P. Bugaets; D.A. Zhogolev

Publisher: Elsevier Science
Year: 1977
Tongue: English
Weight: 341 KB
Volume: 46
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(77)80625-8

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio calculations of the stability

Ab initio calculations of the stability of the NH+5 ion

✍ O.P. Bugaets; D.A. Zhogolev 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 365 KB

Some fragments of the NH: potential surface have be.=n calculated by the SCF MO LCAO method using a basis of linear combinations of gaussian lobe functions. The NH; ion was found to be stable against dissociation into NH3 and H; or NH; and Hz. Its stability with respect to decomposition into NH; and

Ab initio MO LCAO UHF calculations of th

Ab initio MO LCAO UHF calculations of the stability in dimeric ethylene radical ions

✍ Jan Almlöf; Anders Lund; Karl-Åke Thuomas 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 253 KB

The stability bf ekylene bimer ions has been con&ted by ab i&o methods. The positively charged dime1 is stable (O-6-0.7 cv) while&c ncuual and the negatively charged dimers are un&atIe with respect to dccomp+ion into monomers The magnetic hyperfinn coupl& cciistantslwe & been ev&&d. JlyperLe spllttk

Ab initio calculations of the excited st

Ab initio calculations of the excited states of the permanganate and chromate ions

✍ I.H. Hillier; V.R. Saunders 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 234 KB

The excited states of the permangaoate and chromate ions are described by better-than-mintimal basis set SCFMO CI calculations. Tbe results are compared with the experimental absorption spectra.

The stability of PN and (PN)3. Ab initio

The stability of PN and (PN)3. Ab initio calculations and matrix infrared investigations

✍ Reinhart Ahlrichs; Michael Bär; Harald S. Plitt; Hansgeorg Schnöckel 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 468 KB

A new method of generating the high-temperature molecule PN is described. Previous results for the decomposition of PN into Pz and N2 as well as for the formation and properties of (PN) 3 are confirmed. The reaction energy ER for the reaction fPz+ iN,\*PN is determined from extended CPF calculations

Ab initio calculation of the heats of fo

Ab initio calculation of the heats of formation of CF3OH and CF2O

✍ J.A. Montgomery Jr.; H.H. Michels; J.S. Francisco 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 474 KB

The heats of formation of the trifluoromethanol (CFrOH) and carbonic difluoride (CFrO) molecules are calculated with theoretical methods of demonstrated high accuracy. The results are used to assess the accuracy of the reported value of the heat of formation of CF,O and to provide an accurate estima

AB initio calculations on the hydration

AB initio calculations on the hydration energies of Br− Ion

✍ Shigeru Ikuta 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 371 KB

The energies of the hydrated I3r-ion for coordination numbers up to 4 hate been calculated with an ab initio hf0 method. The most favorable orientation is the ion-dipole one. in contrast to the H-bonded orientation for C17HaO) and F7HzO). The hydration energies cafcufa~ed in this study are in fair