✦ LIBER ✦

The structure and dissociation pathways of protonated methanol: An ab initio molecular orbital study

✍ Scribed by Ross H. Nobes; Leo Radom

Publisher: John Wiley and Sons
Year: 1982
Tongue: English
Weight: 482 KB
Volume: 17
Category: Article
ISSN: 1076-5174
DOI: 10.1002/oms.1210170711

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Reactions between protonated and neutral

Reactions between protonated and neutral methanol in the gas-phase: an ab initio molecular orbital study

✍ Guy Bouchoux; Nadège Choret 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 230 KB 👁 2 views

Ab initio molecular orbital calculations at the MP2/6-31G\*//MP2/6-31G\* + ZPE level have been performed in order to explore the reaction between CH 3 OH 2 + and CH 3 OH. The detailed mechanism of proton transfer, CH 3 OH 2 + + CH 3 OH ® CH 3 OH + CH 3 OH 2 + , and of cationic nucleophilic substitut

Interconversion pathways of the protonat

Interconversion pathways of the protonated β-ionone Schiff base: An ab initio molecular dynamics study

✍ Frank Terstegen; Emily A. Carter; Volker Buss 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 182 KB 👁 1 views

Ab initio molecular dynamics at the RHFr3-21G level have been ## Ž . performed to study interconversion pathways bond rotation and ring inversion of the protonated ␤-ionone Schiff base. Starting with different stationary points on the Born᎐Oppenheimer potential energy surface, the trajectories ar

The electronic structure of intrinsic de

The electronic structure of intrinsic defects at TiO2 (110) surfaces: An ab initio molecular orbital study

✍ K. D. Schierbaum; Wei-Xing Xu 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 691 KB

We report on an isolated cluster approach to determine local electronic structures of TiO, surfaces before and after formation of intrinsic defects, i.e., oxygen vacancies, at different crystallographic sites. In particular, isolated oxygen vacancies at bridging sites, isolated oxygen vacancies at i

An ab initio study of the structure, dis

An ab initio study of the structure, dissociation energy, and heat of formation of Na2S

✍ Yongfang Zhao; Tingkun Gu; Soufu Pan; Jing Sun 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 148 KB 👁 1 views

The equilibrium geometries and fundamental frequencies of Na S are calculated at HF, 2 Ž . Ž . Ž . MP2 FC, FU , and MP3 with the 6-31G d basis set and at HF and MP2 FC, FU with the Ž . Ž . Ž . 6-31G d basis set, respectively. The total energy at MP2 FU r6-31G d -optimized Ž . Ž . Ž . geometry is com

Isomers of cyclo-Heptasulfur and Their C

Isomers of cyclo-Heptasulfur and Their Coordination to Li+: An ab initio Molecular Orbital Study

✍ Ming Wah Wong; Yana Steudel; Ralf Steudel 📂 Article 📅 2006 🏛 John Wiley and Sons ⚖ 8 KB 👁 2 views

An Ab initio study on the conformations

An Ab initio study on the conformations of protonated, neutral, and deprotonated amidine

✍ Theresa Julia Zielinski; Michael R. Peterson; Imre G. Csizmadia; Robert Rein 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 422 KB 👁 1 views

Ab initio SCF molecular orbital calculations have been performed to ascertain the conformational preferences of protonated, neutral, and deprotonated amidine [HC(=NH)NHz], using the 3-21G split valence basis set. The states of eight stable species, eight transition states, and four higher-order sadd