✦ LIBER ✦

Semiempirical molecular orbital theory: Parameterization of the MINDO/SR method for the first transition metal series

✍ Scribed by Leonardo J. Rodríguez; Fernando Ruette

Book ID: 113258033
Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 429 KB
Volume: 287
Category: Article
ISSN: 0166-1280
DOI: 10.1016/0166-1280(93)87220-8

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The Use of Methods Involving Semiempiric

The Use of Methods Involving Semiempirical Molecular Orbital Theory to Study the Structure and Reactivity of Transition Metal Complexes

✍ Matthias Mohr; Jonathan P. McNamara; Hong Wang; Surendran A. Rajeev; Jun Ge; Cla 📂 Article 📅 2004 🏛 John Wiley and Sons ⚖ 58 KB 👁 1 views

Semi-empirical molecular orbital theory.

Semi-empirical molecular orbital theory. The one-centre quantities for the elements of the first and second transition series

✍ L. Di Sipio; E. Tondello; G. De Michelis; L. Oleari 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 307 KB

One-centre quaritities for the elements of the frost and second traadtion meti -ties are given which OLI be used instead of the conesponding one-centre integrals in semi-empirical MO calculat~oons.

Molecular orbital theory of the properti

Molecular orbital theory of the properties of inorganic and organometallic compounds 5. Extended basis sets for first-row transition metals

✍ K. D. Dobbs; W. J. Hehre 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 48 KB

Generalized hybrid orbital for the treat

Generalized hybrid orbital for the treatment of boundary atoms in combined quantum mechanical and molecular mechanical calculations using the semiempirical parameterized model 3 method

✍ Mireia Garcia-Viloca; Jiali Gao 📂 Article 📅 2003 🏛 Springer 🌐 English ⚖ 305 KB

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

Use of semiempirical quantum-chemical me

Use of semiempirical quantum-chemical methods for the study of the geometry of molecular system. I. CNDO/BW and MINDO/2 calculation of the geometry of a series of hydrocarbon molecules

✍ V. P. Shcherbina 📂 Article 📅 1978 🏛 SP MAIK Nauka/Interperiodica 🌐 English ⚖ 256 KB