𝔖 Bobbio Scriptorium
✦   LIBER   ✦

An ab initio study of the C2N2 molecule: NCCN, CNNC and CNCN species

✍ Scribed by Wagner B. De Almeida; Alan Hinchliffe

Book ID
113257028
Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
674 KB
Volume
206
Category
Article
ISSN
0166-1280

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio vibration—rotation coupling co
Ab initio vibration—rotation coupling constants and the equilibrium geometries of NCCN and CNCN
✍ Peter Botschwina; Jörg Flügge 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 403 KB

The equilibrium geometries of NCCN and CNCN were calculated from experimental ground-state rotational constants and ab initio values for the vibration-rotation coupling constants. For NCCN. R,,(NC)=1.1578(5) A and Rze(CC)= 1.3839(5) A were obtained, where estimated error bars are given in parenthese

Ab initio study of the spectroscopy and
Ab initio study of the spectroscopy and thermochemistry of the C2N and CN2 molecules
✍ Jan M.L. Martin; Peter R. Taylor; J.P. François; R. Gijbels 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 695 KB

Several structures and electronic states of the C2N and CN2 molecules have been studied using complete active space SCF (CASSCF), multireference configuration interaction (MRCI ), and coupled cluster (CCSD( T) ) methods. Both molecules are very stable. Our best computed total atomization energies 10