𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Approximate STO functions for the first-row transition metal atoms

✍ Scribed by J. M. García de la Vega; B. Miguel

Publisher
John Wiley and Sons
Year
1991
Tongue
English
Weight
855 KB
Volume
12
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

Slater type orbital (STO) basis sets for the atoms Sc-Zn have been derived using a technique based on the distance between subspaces. The accuracy for several properties of these basis sets has been tested. Basis sets studied are of both single-and double-zeta sizes, although this technique can be generalized for any size. Uniform quality criteria through the series of atoms Sc-Zn are difficulty to establish due to the varying number of d electrons. A comparative study at the atomic level of the quality of STO basis sets (both the two new basis sets and Clementi's basis sets) for the Fist-row transition elements has been carried out. Results show that the new basis sets provide better simulation for several properties. Molecular calculations on compounds with these atoms using a Gaussian expansion fitted according to the new values of optimized STOs are also included. The results obtained are similar to those reported when STO-3G basis set is used.

📜 SIMILAR VOLUMES

Basis set quality versus size II. Approx
Basis set quality versus size II. Approximate GTO wave functions for second row transition metal atoms
✍ Knut Faegri Jr.; Gil Biran 📂 Article 📅 1989 🏛 John Wiley and Sons 🌐 English ⚖ 708 KB

Basis sets ranging in size from (16, 10, 7) to (20, 14,11) have been derived for the atoms Y-Cd. Separate sets represent the energy optimized wave functions for each of the s2dn, sldntl, and sodn+' configurations. The energies from the largest sets are within 3 mhartrees of the values obtained in nu

Assessment of the OLYP and O3LYP density
Assessment of the OLYP and O3LYP density functionals for first-row transition metals
✍ Jon Baker; Peter Pulay 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 88 KB

## Abstract We have investigated the performance of the OLYP and O3LYP density functionals for predicting atomic excitation energies and ionization potentials, and bond dissociation energies, geometries, and vibrational frequencies for selected first‐row transition metal compounds, including hydrid

Molecular orbital theory of the properti
Molecular orbital theory of the properties of inorganic and organometallic compounds. 3. STO-3G basis sets for first- and second-row transition metals
✍ William J. Pietro; Warren J. Hehre 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 739 KB

STO-3G minimal basis sets for first-and second-row transition metals have been formulated and applied to the calculation of equilibrium geometries for a variety of inorganic systems, metal carbonyls, and organometallic compounds. While the overall level of agreement with experiment is not as good as

Development of new pseudopotential metho
Development of new pseudopotential methods: Improved model core potentials for the first-row transition metals
✍ Christopher C. Lovallo; Mariusz Klobukowski 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 127 KB 👁 1 views

## Abstract We have recently developed new nonrelativistic and scalar‐relativistic pseudopotentials for the first‐row transition metal and several main‐group elements. These improved Model Core Potentials were tested on a variety of transition metal complexes to determine their accuracy in reproduc

Potentiometry of the Dioxa–Triaza Macroc
Potentiometry of the Dioxa–Triaza Macrocyclic Complexes as Receptors for First-Row Transition and Lanthanide Metals
✍ Ki-Young Choi; Yong-Ill Lee; Hee-Sup Kil; Dong-Won Kim; Yong-Soon Chung; Chang-S 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 108 KB

The protonation constants and the complex stability constants of 1,7-dioxa-4,10,13triazacyclopentadecane-4,10,13-tripropionic acid (N-pr 3 [15]ane N 3 O 2 ) with some first-row transition metals (Co 2+ , Ni 2+ , Cu 2+ , and Zn 2+ ) and lanthanide metals (Ce 3+ , Eu 3+ , Gd 3+ , and Yb 3+ ) have been