𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio and density functional theory studies of the potential energy surface of the LiNC → LiCN isomerization

✍ Scribed by Branko S. Jursic

Book ID
114142722
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
679 KB
Volume
428
Category
Article
ISSN
0166-1280

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio and density functional theory
Ab initio and density functional theory study of the diazene isomerization
✍ Branko S. Jursic 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 384 KB

The HF, MP2, QCISD(T), G1, G2, and G2MP2 ab initio and twenty-two density functional theory (DFT) methods were used to perform the computational studies of the syn-and cis-diazene transformation into trans-diazene. In all calculations the Gaussian type 6-311 + G(2d,2p) basis set was used. The DFT co

The computation of the potential energy
The computation of the potential energy surface for H2 + OH → H2O + H using ab initio and density functional theory methods
✍ Branko S. Jursic 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 137 KB 👁 2 views

The reaction energy profile for H q OH ¬ H q H O was computed 2 2 using HF, MP2, MP4, QCISD, G1, G2, and G2MP2 ab initio methods. In addition, the Ž . B3LYP, B3P86, B3PW91, BLYP, BP291, and SVWN density functional theory DFT methods were also used. All the ab initio methods, with the exception of th