✦ LIBER ✦

The standard enthalpies of formation of hydrogen cyanide and tricyanophosphine by ab initio molecular orbital calculation

✍ Scribed by Peter J. Gardner

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 643 KB
Volume: 205
Category: Article
ISSN: 0040-6031
DOI: 10.1016/0040-6031(92)85249-u

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Molecular conformations of methyl format

Molecular conformations of methyl formate and methyl vinyl ether from ab initio molecular orbital calculations

✍ I.G. John; L. Radom 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 1023 KB

The molecular energy levels of the azole

The molecular energy levels of the azoles: A study by photoelectron spectroscopy and ab initio molecular orbital calculations

✍ S. Cradock; R.H. Findlay; M.H. Palmer 📂 Article 📅 1973 🏛 Elsevier Science 🌐 French ⚖ 633 KB

Ab initio molecular orbital calculations

Ab initio molecular orbital calculations of the mechanism of oxidation of boron and aluminum monohalides

✍ Wei Chen; H. Bernhard Schlegel 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 375 KB

The mechanisms of BF, BCI, AIF and AICI reacting with 302 have been investigated by ab initio molecular orbital methods at the PMP4/6-31G \* and G2 levels of theory. The BX + 302 reactions proceed via an XBOO intermediate that can dissociate to give XBO + 30, which can react further to yield BO 2 +

On the validity of polarization and corr

On the validity of polarization and correlation additivity in ab initio molecular orbital calculations

✍ Michael J. S. Dewar; Andrew J. Holder 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 301 KB

A common approximation used in ab initio molecular orbital calculations assumes that the changes in energy due to use of a larger basis set (as in the inclusion of polarization orbitals) and to allowance for electron correlation are additives. Thus, small basis sets may be used for correlated ab ini

The additivity of polarization function

The additivity of polarization function and electron correlation effects in ab initio molecular-orbital calculations

✍ Ross H. Nobes; Willem J. Bouma; Leo Radom 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 308 KB

Scvcral cuamplrs UC presented IO show that esllmarcd thud-order MgUcr-Plcwt (hlP3) relative cncrgics obtained horn schcmcs which assume addwwty of corrclz~t~on and poluization function &ccts arc kcly lo pro&k lhc most rcbblc energy compznsons III cxcs whrrc full MP3 c&xdations wtlh polvizstlon bssls

ChemInform Abstract: G2 ab initio Calcul

ChemInform Abstract: G2 ab initio Calculations of Enthalpies of Hydrogenation, Isomerization, and Formation of C3 Cyclic and Acyclic Ketones and Alcohols.

✍ Donald W. Rogers; Frank J. McLafferty; Andrew V. Podosenin 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 28 KB 👁 2 views