✦ LIBER ✦

Study of ring opening of 1,2-diformyl-1,2-diazacyclobutene by ab initio and density functional Gaussian-type-orbital approach

✍ Scribed by Branko S. Jursic

Book ID: 113258749
Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 879 KB
Volume: 357
Category: Article
ISSN: 0166-1280
DOI: 10.1016/0166-1280(95)04332-6

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Electron correlation and the structure o

Electron correlation and the structure of 1- and 2-hydrotrioxy. An ab initio and density functional approach

✍ Mark A. Vincent; Ian H. Hillier; Neil A. Burton 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 282 KB

The predicted structures of the 1-and 2-hydrotrioxy radical are similar at the Brueckner doubles and density functional (B-LYP) levels of theory, but differ from those found using ab initio methods employing a lower level of electron correlation.

Spin-orbit density functional and ab ini

Spin-orbit density functional and ab initio study of HgX[sub n] (X=F, Cl, Br, and I; n=1, 2, and 4)

✍ Kim, Joonghan; Ihee, Hyotcherl; Lee, Yoon Sup 📂 Article 📅 2010 🏛 American Institute of Physics 🌐 English ⚖ 389 KB

Ab initio and density functional studies

Ab initio and density functional studies on the structure and vibrational spectra of 2-hydroxy-1,4-naphthoquinone-1-oxime derivatives

✍ Kaustubh A. Joshi; Dilip R. Thube; Sandhya Y. Rane; Shridhar P. Gejji 📂 Article 📅 2003 🏛 Springer 🌐 English ⚖ 863 KB

Ab initio and density functional studies

Ab initio and density functional studies on bonding nature of the NN bonds in 1,2,5-trinitroimidazole and 1,2,4,5-tetranitroimidazole

✍ Soo Gyeong Cho; Bang Sam Park 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 261 KB 👁 3 views

The bonding nature of the N-N bonds in 1,2,5-trinitroimidazole I and Ž . 1,2,4,5-tetranitroimidazole II was examined with various levels of ab initio and density Ž . Ž . functional DF theories. The second-order Møller᎐Plesset perturbation method MP2 with the 6-31G\*\* basis set has predicted signifi

Gas Phase Structure of the Bicyclo[2.2.1

Gas Phase Structure of the Bicyclo[2.2.1]heptane (Norbornane) Cation Radical: A Combined ab Initio MO and Density Functional Study

✍ Shephard, Michael J.; Paddon-Row, Michael N. 📂 Article 📅 1995 🏛 American Chemical Society 🌐 English ⚖ 907 KB

Highlevel ab initio and hybrid density f

Highlevel ab initio and hybrid density functional theory study of the energy profile for the 1CO+2CO+ reaction

✍ B.S Jursic 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 140 KB