✦ LIBER ✦

Application of SINDO1 to chlorine and sodium compounds

✍ Scribed by Karl Jug; Joachim Schulz

Publisher: John Wiley and Sons
Year: 1987
Tongue: English
Weight: 773 KB
Volume: 8
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540080712

No coin nor oath required. For personal study only.

✦ Synopsis

SINDOl calculations are presented for ground state geometries, heats of formation, ionization potentials and dipole moments of chlorine and sodium compounds. These calculations are based on a new parametrization of SINDOl for second-row elements which features inclusion of 3d orbitals and zero point energies. The comparison shows a substantial improvement over MNDO in geometries and heats of formation of hypervalent compounds and ionization potentials, whereas other properties are of similar quality.

📜 SIMILAR VOLUMES

Application of SINDO1 to sulphur compoun

Application of SINDO1 to sulphur compounds

✍ Karl Jug; Rüdiger Iffert 📂 Article 📅 1987 🏛 John Wiley and Sons 🌐 English ⚖ 674 KB

SINDOl calculations are presented for ground state geometries, heats of formation, ionization potentials and dipole moments. These calculations are based on a new parametrization of SINDOl for second-row elements which features inclusion of 3d orbitals and zero point energies. The comparison shows a

Application of SINDO1 to phosphorus comp

Application of SINDO1 to phosphorus compounds

✍ Karl Jug; Joachim Schulz 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 736 KB

Application of SINDO1 to silicon, alumin

Application of SINDO1 to silicon, aluminum, and magnesium compounds

✍ Karl Jug; Rüdiger Iffert 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 752 KB

SINDOl calculations are presented for ground state geometries, heats of formation, ionization potentials and dipole moments of silicon, aluminum and magnesium compounds. These calculations are based on a new parametrization of SINDOl for second-row elements. Important features are the inclusion of 3

Application of SINDO1 to organo-transiti

Application of SINDO1 to organo-transition metal compounds

✍ Jian Li; Karl Jug 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 833 KB

## Abstract The recently extended SINDO1 method is used to study geometries, electronic structures, and chemical bonding of transition metal organometallic compounds. The optimized distances and angles between metal atoms and organic ligands are in fair agreement with experimental data and are comp

Extension of SINDO1 to transition metal

Extension of SINDO1 to transition metal compounds

✍ Jian Li; Paulo Correa De Mello; Karl Jug 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 722 KB

The semiempirical MO method SINDO1, originally suitable for first-and second-row atoms, is extended to transition metals from scandium to zinc. The core Hamiltonian elements in a symmetrically orthogonalized atomic orbital (OAO) basis set are modified and the parameters are optimized to reproduce th

Consistent modifications of SINDO1: II.

Consistent modifications of SINDO1: II. Applications to first- and second-row elements

✍ Ahlswede, Bernd; Jug, Karl 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 162 KB 👁 2 views

A statistical evaluation of ground state properties for first-row and second-row elements is presented. The present version MSINDO is compared with the previous version SINDO1 and other standard semiempirical methods. Significant improvements are achieved for heats of formation, bond lengths, bond a