✦ LIBER ✦

Ab initio molecular orbital study of the insertion of H2into POSS compounds

✍ Scribed by T. Kudo; M. Akasaka; M. S. Gordon

Book ID: 105886090
Publisher: Springer
Year: 2007
Tongue: English
Weight: 748 KB
Volume: 120
Category: Article
ISSN: 1432-2234
DOI: 10.1007/s00214-007-0304-8

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio molecular orbital studies for

Ab initio molecular orbital studies for compounds of magnesium

✍ Peter J. Gardner; Steve R. Preston; Rachel Siertsema; Derek Steele 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 972 KB

## Abstract Using a 6‐311G\*\* basis set with estimation of correlation energy at the MP2 level, structural and energetic data for 40 molecular species containing magnesium have been calculated. For about half the species studied, further energetic data were obtained using Pople's G2 method. Enthal

Ab initio molecular orbital study on the

Ab initio molecular orbital study on the reaction of TMA with H2

✍ Hiraoka, Yishiko Someya; Mashita, Masao; Tada, Tsukasa; Yoshimura, Reiko 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 257 KB

Ab initio molecular orbital study of 1-f

Ab initio molecular orbital study of 1-fluorosilatrane

✍ G. I. Csonka; P. Hencsei 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 828 KB

## Abstract The molecular geometry of 1‐fluorosilatrane was optimized fully by restricted Hartree–Fock (HF) calculations using the 3‐21G, 3‐21G(__d__) and 6‐31G(__d__) basis sets, with the aim of locating the positions of the local minima on the energy hypersurface. The optimized geometries were co

Ab initio molecular orbital study of dim

Ab initio molecular orbital study of dimer CHF3

✍ Anthony Popowicz; Takanobu Ishida 📂 Article 📅 1981 🏛 Elsevier Science 🌐 English ⚖ 413 KB

Various dlmer configurations of iluoroform have been mdied by means of the GAUSSIAN-70 &on&n usmg the rnmlmal STO-3G basis set The largest dunenzation energy, 0 68 kul/mol. occurs in an end-to-end bnear geometry wth a H...F distance. of 2 3 A and the electron donor molecule tilted at 45O with respec

An AB initio molecular orbital study of

An AB initio molecular orbital study of the PF2 radical

✍ J.C. Cobb; A. Hinchliffe 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 129 KB

Kcccivud 4 Ocrobcr I97 3 Gaussian orbital calculations 01. the ESR coupling consrunts in the PI-2 radical arc prescnred, in cscellcnt agree mcnt with experiment.

An ab initio molecular orbital study of

An ab initio molecular orbital study of the SN2 reaction of H− with HF

✍ Paul Baybutt 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 326 KB

Ab ioitio SCF MO ulculahons have been performed,for the reactants, products and reaction complex in the title rewtion. The infiuence of diffke and polarization basis functions in determining the presence of a reaction barrier was investigated. No barrier to the fonvard or reverse reactions was found