✦ LIBER ✦

Linear and bifurcated hydronium ion complexes with electron donors: An AB initio study

✍ Scribed by Walter H. Jones; Robert D. Mariani; Michael L. Lively

Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 449 KB
Volume: 108
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(84)85064-2

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Electron donor-acceptor complexes of I2

Electron donor-acceptor complexes of I2 with diethyl ether and diethyl sulphide. An ab initio MO study

✍ S. Salai Cheettu Ammal; S.P. Ananthavel; J. Chandrasekhar; P. Venuvanalingam; M. 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 308 KB

The charge-transfer complexes of 12 with the n-donors diethyl ether and diethyl sulfide were studied at the Hartree-Fock and MP2 levels. The structures were fully optimized using the 3-21G ( \* ) basis set as well as with effective core potentials. The calculations consistently yield a C2v structure

Ab Initio Studies of Electron Acceptor–D

Ab Initio Studies of Electron Acceptor–Donor Interactions with Blue- and Red-Shifted Hydrogen Bonds

✍ Pawel Rodziewicz; Konstantin S. Rutkowski; Sonia M. Melikova; Aleksander Koll 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 308 KB

An ab initio CI study of the electronic

An ab initio CI study of the electronic structure and spectrum of the trichloride ion

✍ A.B. Sannigrahi; S.D. Peyerimhoff 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 287 KB

The equilibrium geometry of the ground state (X 'xc,), vertical excitation energies and associated oscillator strengths or lifetimes have been calculated for the trichloride ion, Cl,, by the ab initio MRD CI method using a double-zeta plus polarization basis set. The calculated transition energies a

An ab initio study of the reaction of am

An ab initio study of the reaction of ammonium ion with hydride ion and lithium hydride

✍ Gabriele Morosi; Massimo Simonetta 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 345 KB

Both the abstraction and substitution mechanisms for the reaction of NHf with H-and the abstraction mechanisms for the reaction with LiH in the gas phase have been investigated by theoretical methods. LiH results to be a better reagent and reactions with and without scrambling are competitive in acc

An Experimental and Ab Initio Study of t

An Experimental and Ab Initio Study of the Nature of the Binding in Gas-Phase Complexes of Sodium Ions

✍ T. B. McMahon; Gilles Ohanessian 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 302 KB 👁 2 views

Electron-spin magnetic moments of the 2Σ

Electron-spin magnetic moments of the 2Σ+ ions Li2+, Li2−, and Be2+: An ab initio ROHF study

✍ Gerald H. Lushington; Pablo J. Bruna; Friedrich Grein 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 250 KB 👁 1 views

For the 2 ⌺ q ground states of the ions Li q , Li y , and Be q , the dependence 2 2 2 Ž . of the magnetic moment parametrized by g-shifts on the bond length R was studied at Ž the ROHF level. The ⌬ g-values were calculated via a perturbative approach complete to . second order in Breit᎐Pauli interac