𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Comparative semiempirical and ab initio study of the harmonic vibrational frequencies of aniline—I. The ground state

✍ Scribed by M. Castellá-Ventura; E. Kassab


Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
1019 KB
Volume
50
Category
Article
ISSN
1386-1425

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


An ab initio study of the geometry, harm
✍ Charles W. Bock; Mendel Trachtman; Philip George 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 774 KB

## Abstract The geometry, harmonic and anharmonic force fields, and fundamental vibrational frequencies of __cis__‐ and __trans__‐thiolformic acid are studied __ab initio__ in the 4‐31G basis set. An extensive comparison is made between changes in diagonal and off‐diagonal quadratic and cubic force

Ab initio study of the ground and severa
✍ 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