✦ LIBER ✦

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

✍ Scribed by Hiraoka, Yishiko Someya; Mashita, Masao; Tada, Tsukasa; Yoshimura, Reiko

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 257 KB
Volume: 128
Category: Article
ISSN: 0022-0248
DOI: 10.1016/0022-0248(93)90374-6

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

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

Ab initio molecular orbital studies of n

Ab initio molecular orbital studies of nonidentity allyl transfer reactions

✍ Ikchoon Lee; Chang Kon Kim; Bon-Su Lee 📂 Article 📅 1995 🏛 John Wiley and Sons 🌐 English ⚖ 636 KB

## Abstract __Ab initio__ molecular orbital (__MO__) calculations are carried out on the nonidentity allyl transfer processes, X^−^ + CH~2~CHCH~2~Y ⇌ CH~2~CHCH~2~ X + Y^−^, with X^−^ = H, F, and Cl and Y = H, NH~2~, OH, F, PH~2~, SH, and Cl. The Marcus equation applies well to the allyl transfer re

AB Initio molecular orbital calculations

AB Initio molecular orbital calculations on the si2h4molecule

✍ R. Daudel; R.E. Kari; R.A. Poirier; J.D. Goddard; I.G. Csizmadia 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 459 KB

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.

Ab initio molecular orbital studies on t

Ab initio molecular orbital studies on the active site of papain

✍ Ria Broer; P.Th. van Duijnen; W.C. Nieuwpoort 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 380 KB

Ab initio molecular orbital calcuiations using a contracted basis of gaussian orbitals on the system methanethiol/imidazole are reported. For the hydrogen bond S---H---N in this system, which was chosen as a mode1 for the active site of papain, a double-well potential was found at a S-N separation o

An ab initio molecular orbital study of

An ab initio molecular orbital study of Li2O2 and LiO2H

✍ John Peslak Jr. 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 338 KB