✦ LIBER ✦

Ab initio study of the HN2+ molecule ion and its dissociation products in ground and excited states

✍ Scribed by K. Vasudevan; S.D. Peyerimhoff; R.J. Buenker

Publisher: Elsevier Science
Year: 1974
Tongue: English
Weight: 107 KB
Volume: 27
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(74)90269-3

No coin nor oath required. For personal study only.

✦ Synopsis

The relation between the high-temperature and room-temperature structure of CsCuCl3 -C.J. Kroese and W.J.A. Maaskant.

📜 SIMILAR VOLUMES

Ab initio potential surfaces for ozone d

Ab initio potential surfaces for ozone dissociation in its ground and various electronically excited states

✍ A. Banichevich; S.D. Peyerimhoff; F. Grein 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 510 KB

Ab initio study of the ground and excite

Ab initio study of the ground and excited states of HCP and its isomer HPC

✍ Elisheva Goldstein; Suqian Jin; M. Robyn Carrillo; Robert J. Cave 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 865 KB

The potential energy surface of HCP converting to HPC in its ground electronic state has been investigated with ab initiv methods at levels up to MP2/6-311G\*\*//MP4/6-3llG\*\* as well as TZV+ +\*\* CASSCF. All geometries are fully optimized and compare favorably to previous theoretical and experime

Ab initio Study of the Ground and Excite

Ab initio Study of the Ground and Excited States of Zinc Carbide, ZnC.

✍ Andromache Tsouloucha; Ioannis S. K. Kerkines; Aristides Mavridis 📂 Article 📅 2003 🏛 John Wiley and Sons ⚖ 50 KB 👁 2 views

Ab initio study of the ground and severa

Ab initio study of the ground and several excited states of the NLi system

✍ Spyridoula Matsika; Aristotle Papakondylis; Aristides Mavridis 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 407 KB

Using mainly CASSCF/cc-pVTZ ab initio methods we have computed the ground X 33(-and several excited states of the NLi species. In particular, we calculated full potential energy curves of the X 3`y-, 5~ (dissociative), A3I], a IA, b ~E +, B 3E , c n H, C 3H and d 1H states. For six of these states t

Ab initio calculations of the ground and

Ab initio calculations of the ground and excited states of H2S

✍ I.H. Hillier; V.R. Saunders 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 237 KB

Ab initio study of 4-monosubstituted pyr

Ab initio study of 4-monosubstituted pyrimidines in ground and excited n → π* states

✍ Janet E. Del Bene 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 887 KB

Ab initio SCF and SCF-CI calculations have been performed to investigate substituent effects on ground-and excited-state properties of 4-R-pyrimidines, and to compare these with substituent effects in 2-and 4-R-pyridines, with R including the 7r donating and u withdrawing groups CH3, NH2, OH, F, and