𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab Initio Study of the H2–H2S/MoS2 Gas–Solid Interface: The Nature of the Catalytically Active Sites

✍ Scribed by P. Raybaud; J. Hafner; G. Kresse; S. Kasztelan; H. Toulhoat


Book ID
112255929
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
425 KB
Volume
189
Category
Article
ISSN
0021-9517

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Ab initio SCF study of the nature of bon
✍ A.B. Sannigrahi; P.K. Nandi 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 501 KB

Ab initio SCF calculations using several basis sets have been performed on a number of structural isomers of Si2H 2 and Si2H4. and their nature of bonding has been studied on the basis of bond index, valency and localized molecular orbitals (LMOs). Excepting the transition states, the stability of t

An AB initio study of the potential surf
✍ Svein Sæbø 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 364 KB

The poteniiaI surface for the reaction H,CN+H\* -HCN+H + Hz has been studieu by ab initio SCF calculations, using gaussian-type basis functions. A saddle point on the surface has been found, and a reaction path is proposed to explain the observed reIease tii kinetic energy.

A comparative ab initio study of the H2S
✍ J.R. Flores; J. Largo-Cabrerizo 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 518 KB

Ab initio molecular-orbital calculations have been carried out on the H,SiN+ cation (C,,). In contrast with the isovalent H&N+ ion (C,,), a triplet state ('AZ) is the most stable, but the singlet state ('A, ) appears to be a local minimum, even at correlated levels. However, this singlet species ise

Ab Initio Study of the Electronic Spectr
✍ Miljenko Perić; Bojana Ostojić; Bernd Engels 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 400 KB

The present paper represents the first part of an extensive theoretical study on the electronic spectrum of B 2 H 2 . The results of ab initio calculations of the vertical spectrum and the trans-and cis-bending potential curves for the lowlying triplet and singlet electronic states are reported. Spe