𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Atomic valence correlation energies from ab initio model potential calculations

✍ Scribed by Luis Seijo; Zoila Barandiarán; Sigeru Huzinaga

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
298 KB
Volume
192
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Ab initio model potential calculations on X-, X, and X+ (X = F, Cl, Br, and I) using CISD wavefunctions have been performed in order to test a recent conclusion on the irrelevance of the valence orbital internal nodes in the values of atomic valence correlation energies. The results show that the ab initio model potential orbitals, showing the correct nodal structure, provide valence correlation energies much closer to the corresponding all-electron values than nodeless pseudo-orbitals do.

📜 SIMILAR VOLUMES

Atomic charge models for polypeptides de
Atomic charge models for polypeptides derived from ab initio calculations
✍ M. N. Bellido; J. A. C. Rullmann 📂 Article 📅 1989 🏛 John Wiley and Sons 🌐 English ⚖ 777 KB

Ab Initio charge distributions for amino acid dipeptides are derived utilizing two medium-sized basis sets. Peptide charges differ in two ways from those of existing force fields: the magnitude of the peptide dipole and the dependency on the residue type. The merging of charge distributions of side

Relativistic Wood-Boring ab initio model
Relativistic Wood-Boring ab initio model potential calculations on the platinum atom
✍ Marcos Casarrubios; Luis Seijo 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 589 KB

The Wood-Boring-based ab initio model potential method, proposed as a means of including spin-orbit interactions on top of the mass-velocity and Darwin scalar relativistic effects considered by the former Cowan-Griffin-based ab initio model potential method, is applied to the calculation of the (5d,

Thermochemical data from ab initio calcu
Thermochemical data from ab initio calculations. II. Total correlation energies, Schrödinger energies, and theoretical heats of formation
✍ Dieter Cremer 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 986 KB

## Abstract Bond correlation energies ϵ(XY) have been derived by partitioning second‐order Rayleigh–Schrödinger–Møller–Plesset (RSMP) correlation energies. Values of ϵ(XY) depend on the type of bonding between atoms X and Y. They can be considered as comprising correlation energies of bond, lone, a

Heats of formation of higher fullerenes
Heats of formation of higher fullerenes from ab initio Hartree—Fock and correlation energy functional calculations
✍ Jerzy Cioslowski 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 374 KB

Standard enthalpies of formation of higher fullerenes are predicted from the corresponding HF/DZP and LYP/DZP total energies, calculated at the optimized MNDO geometries, using fullerene interconversion reactions. Without exception, the higher fullerenes are found to be more stable than CeO on a per

Potential energy curves for ground and e
Potential energy curves for ground and excited states of NaLi from ab initio calculations with effective core polarization potentials
✍ I. Schmidt-Mink; W. Müller; W. Meyer 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 693 KB

Sixteen low-lying electronx states of NaLi arc investigated by SCF/~alence CI calculations including core polarization effects by means of an effective potential. Spectroscopic constants arc obtained with estimated uncertainties of AR, G 0.01 A, awe E 0.6 cm-' and nD, < 80 cm-' \_ f-rom a comparison