✦ LIBER ✦

Ab initio MO calculations on binding energies and stabilities of Na+ with ethylene diamine

✍ Scribed by Shigeru Ikuta

Publisher: Elsevier Science
Year: 1985
Tongue: English
Weight: 260 KB
Volume: 116
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(85)85199-x

No coin nor oath required. For personal study only.

✦ Synopsis

Binding energies and stabilities of Na + with bidentate ethylene diamine were studied using ab initio MO calculations with a 6-31G* basis set. The computed results for bidentate ethylene diamine were compared with those for two (monodentate) CH3NH 2 molecules.

📜 SIMILAR VOLUMES

Ab Initio MO calculations on the stable

Ab Initio MO calculations on the stable structures and binding energies of X+-CO and X+-N2 ions (X = H, Li, Na and K)

✍ Shigeru Ikuta 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 304 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"

Ab initio calculations on the stabilizat

Ab initio calculations on the stabilization energy and vibrational frequencies of the C6H6…SF6 dimer

✍ H.-H. Ritze; W. Radloff 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 667 KB

The van der Waals complex benzene-SF, has been studied theoretically by ab initio calculations using MP2 theory. A C, symmetry has been found for the equilibrium configuration in contrast to the Cs, symmetry derived using a pairwise atom-atom Lennard-Jones potential. Thus, good agreement has been ac

On the quenching mechanism of Na*(32P32)

On the quenching mechanism of Na*(32P32) by CO: Surface-hopping trajectory calculations with ab initio CI potential energy surfaces

✍ D. Papierowska-Kaminski; Maurizio Persico; Vlasta Bonačić-Koutecký 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 703 KB

Ab initio MO calculations on the electro

Ab initio MO calculations on the electronic and geometric structure of fullerene dications, C2+60, and the double-ionization energy of C60

✍ Jan Hrušák; Helmut Schwarz 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 365 KB

Ab initio SCF calculations have been performed to determine the equilibrium geometry of the doubly charged firllerene, Cg . A significant Jahn-Teller distortion is found to be operative. The adiabatic double-ionization energy for the process C&I,) +Cg (DM) is calculated to be IE,,= 18.9 eV, this nu

Ab initio molecular orbital calculations

Ab initio molecular orbital calculations on cyclic ethers: Correlation with interfacial stability and cycling life of non-aqueous electrolytes

✍ L.G. Scanlon Jr.; W. Krawiec; A.T. Yeates; D.S. Dudis 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 513 KB

## initio calculations have been performed on the unsaturated cyclic ethers 2,3\_dihydrofuran, furan, 2,3-dihydropyran, 2-methylfuran and 2,5-dimethylfuran and their corresponding anion-radicals. As additives (0.5 vol.%) to non-aqueous electrolytes, these ethers have been observed to increase the