𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Electronic structures of linear polymers CNDO/2 calculation for polyglycine

✍ Scribed by K. Morokuma


Publisher
Elsevier Science
Year
1971
Tongue
English
Weight
344 KB
Volume
9
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Distributed basis sets of s-type Gaussia
✍ S. Wilson πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 799 KB

## I A particular formulation of the distributed Gaussian basis-set approach, the extended Gaussian cell model, is applied to the simplest polycentric molecule, the linear H:+ ion. Calculations of the total energy using two extensions of the original Gaussian cell model are described and results a

Ab initio electronic structure calculati
✍ M.A. Vincent; J.N.L. Connor; Mark S. Gordon; George C. Schatz πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 643 KB

Properties of the stationary points on the potential energy surface of the ClHCl and HClz systems have been calculated by several ab initio methods using large basis sets with extensive treatment of electron correlation. The most accurate results are consistent with experimental barrier estimates fo

Model potential for As and LCGTO MP LSD
✍ Jan Andzelm; Nino Russo; Dennis R. Salahub πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 498 KB

Model potential parameters and basis sets are reported for the As atom. LCGTO MP LSD calculations employing both VWN and Xa potentials were performed for the As2 and As, molecules. For both molecules the geometrical and spectroscopic results are in very good agreement with the available experimental