𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A study of the valence interaction integrals in effective core potential applications

✍ Scribed by Pettersson Lars G.M; Ann Strömberg

Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
628 KB
Volume
99
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The Laplacian of the electronic density
The Laplacian of the electronic density at the valence-shell charge concentration (VSCC): A comparative study of effective core potential and full-electron calculations in Mo compounds. II
✍ Anibal Sierraalta; Fernando Ruette 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 914 KB

The effective core potential (ECP), using a basis set of different qualities, and ab initio full-electron (FE) calculations were carried out for MoS;', MOO,-', and MoOCl, molecules. The topology of -V$(rcp) (the negative Laplacian of the charge density at its critical points) in the atomic valence s

Numerical study of the exchange effects
Numerical study of the exchange effects in the valence and core energy bands of the metallic lithium chain
✍ I. Flamant; J. Delhalle; J. G. Fripiat 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 209 KB

Minimal basis-set STO-3G calculations on the infinite metallic chain of Ž . lithium atoms, -Li-, performed within the Fourier space-restricted Hartree᎐Fock x Ž . approach FS-RHF , are reported to illustrate that the Fourier representation method, in which all lattice summations are accurately carri

The application of effective core potent
The application of effective core potentials in heavy atom molecules: A study of small gold clusters and molecules as a function of theoretical method
✍ Joseph J. Belbruno 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 137 KB 👁 2 views

## Geometric parameters and energies have been calculated for the ground and first excited states of the gold dimer using effective core potentials (ECPs) and a range of standard density functional theory (DFT) models. After initial evaluation, the B3P86 theoretical model was the procedure employed

Application of the numerical integration
Application of the numerical integration method to a study of the “proximity effect” in radiationless transitions of n-heterocyclics
✍ Yasushi Mikami 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 335 KB

Rcccwcd 1 August I98 1 The numcrvxl m~cgrauon method IS apphcd to the 'prowmlty cll'cct" m T,%-So rnnsnlons of N-heterocychcs The rc41s arc slmdar to rho& gncn b) the quantum srat~st~cal mechxwzd (QShl) method and show that wbromcally XIIW out-t+plant brndmg modes ma) bc ~hc domm3nt acccpung modes A

A comparative study of effective core po
A comparative study of effective core potential and full-electron calculations in Mo compounds. I. An analysis of topological properties of bond charge distribution
✍ Anibal Sierraalta; Fernando Ruette 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 717 KB

## Abstract Effective core potential (ECP) and full‐electron (FE) calculations for MoS~4~^−2^, MoO~4~^−2^, and MoOCl~4~ compounds were analyzed. Geometry parameters, binding energies, charge distributions, and topological properties of the electronic density were studied for MoL bonds (L = S, O, C