✦ LIBER ✦

Non-additivity of SCF interaction energies in H3O+H2O)2

✍ Scribed by E. Kochanski

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 571 KB
Volume: 133
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)87038-0

No coin nor oath required. For personal study only.

✦ Synopsis

Three-body contributions have been studied in the system H,O+(H,O), from supermolecule ab initio SCF calculations. Atom-atom analytical formulae are proposed to reproduce the SCF results. Special attention is paid to the possibility of relating three-body effects to effective pair potentials.

📜 SIMILAR VOLUMES

Synchrotron radiation measurements of ap

Synchrotron radiation measurements of appearance potentials for (H2O)2+, (H2O)3+,(H2O)2H+ and (H2O)3H+ in supersonic jets

✍ Haruo Shiromaru; Hisanori Shinohara; Nobuaki Washida; He-Soo Yoo; Katsumi Kimura 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 397 KB

The appearance potentials for producing the water cluster ions (H,O); , (H,O): , ( H20)\*H+ and (H,O) 3H+ have been determined by synchrotron radiation to be 10.87 ? 0.06, 10.92 -I-0.04,ll. 18 rt 0.02, and 11. lo? 0.02 eV, respectively, using a water-argon binary mixture in a supersonic jet. The res

Interaction energy and the shift in OH s

Interaction energy and the shift in OH stretch frequency on hydrogen bonding for the H2O → H2O, CH3OH → H2O, and H2O → CH3OH dimers

✍ Richard Kramer Campen; James D. Kubicki 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 122 KB 👁 2 views

## Abstract The ability to use calculated OH frequencies to assign experimentally observed peaks in hydrogen bonded systems hinges on the accuracy of the calculation. Here we test the ability of several commonly employed model chemistries—HF, MP2, and several density functionals paired with the 6‐3

Kinematics of the reaction H2O+(H2,H)H3O

Kinematics of the reaction H2O+(H2,H)H3O+

✍ A.J. Yencha; V. Pacák; Z. Herman 📂 Article 📅 1978 🏛 Elsevier Science ⚖ 522 KB

Calculation of line widths in H2O-H2O an

Calculation of line widths in H2O-H2O and H2O-O2 collisions

✍ William S. Benedict; Lewis D. Kaplan 📂 Article 📅 1964 🏛 Elsevier Science 🌐 English ⚖ 985 KB

Kristallstruktur von Kaliumtriflat-Butyr

Kristallstruktur von Kaliumtriflat-Butyrolacton, [K3(O3SCF3)3(O2C4H6)2]

✍ Thorsten Gröb; Gert Seybert; Werner Massa; Andreas Greiner; Kurt Dehnicke 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 German ⚖ 208 KB 👁 1 views

Single Crystals of [K 3 (O 3 SCF 3 ) 3 (O 2 C 4 H 6 ) 2 ] (1) have been obtained as a by-product from the reaction of KNPPh 3 with Yb(O 3 SCF 3 ) 3 in THF with subsequent addition of butyrolactone. The structure of 1 consists of three symmetry-independent potassium ions which are linked by the oxyge

Theoretical studies of structures and st

Theoretical studies of structures and stabilization energies of (H2O)26, (H2O)27 and (H2O)28 pentakaidecahedral clusters

✍ Arshad Khan 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 468 KB

The 26, 27 and 28 mer pentakaidecahedral water clusters were studied by applying the intermediate neglect of differential overlap self-consistent field restricted Hartree-Fock method (INDO SCF RHF) after parameterization for H and O atoms. The 27 and 28 met clusters have one and two water molecules