𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Evaluation of a characteristic atomic radius by an ab initio method

✍ Scribed by Zhong-Zhi Yang; Ernest R. Davidson

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
169 KB
Volume
62
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Ε½ .

The MELD program is employed to evaluate the Slater average potential v r felt by an electron at the point r within an atom. The characteristic radius R of the atom is then Ε½ . defined by the classical turning point equation v R s yI, where I denotes the first ionization potential of the atom. The atomic radii defined in this way have a close correlation with the van der Waals atomic radii.

πŸ“œ SIMILAR VOLUMES

Vibrational frequencies of AlF3: An ab i
Vibrational frequencies of AlF3: An ab initio MO study evaluating different methods on a tricky case
✍ Gudrun Scholz; Klaus SchΓΆffel; Vidar R. Jensen; Øystein Bache; Martin Ystenes πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 596 KB

The vibrational frequencies of AIF, have been calculated with ab initio methods at the Hartree-Fock level, at correlated levels (MP2, QCISD, MCSCF) and with the LDF method including local (LSD) and non-local spin density (NLSD) functions. The basis set sensitivity was examined with a large number of

Effect of heavy atom on the second hyper
Effect of heavy atom on the second hyperpolarizability of tetrahydrofuran homologs investigated by ab initio molecular orbital method
✍ Kenji Kamada; Minoru Ueda; Hidemi Nagao; Keiko Tawa; Takushi Sugino; Yo Shimizu; πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 264 KB πŸ‘ 1 views

Static second hyperpolarizabilities were calculated for molecules including tetrahydrofuran homologs by ab initio molecular orbital methods at the Hartree᎐Fock and various correlation levels. Substitution of the heteroatom with a heavier atom is found to be effective for increase of the second hyper

An ab initio study of VC: a comparison o
An ab initio study of VC: a comparison of different levels of theory including density functional methods
✍ Robert G.A.R. Maclagan; Gustavo E. Scuseria πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 291 KB

A comparison is made of various ab initio methods, including density functional methods for the 2A and 2E states of VC. The calculations confirm that the ground state of VC is the 2A state. A 2II state is not well described by a single configuration. The bond length in the 2/% state is 1.65 ~,, the