✦ LIBER ✦

Electronic structure of dirhodium tetracarboxylate complexes by the AB initio SCF MO method

✍ Scribed by H. Nakatsuji; J. Ushio; K. Kanda; Y. Onishi; T. Kawamura; T. Yonezawa

Publisher: Elsevier Science
Year: 1981
Tongue: English
Weight: 553 KB
Volume: 79
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(81)80208-4

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

An AB initio SCF LCAO MO study of the el

An AB initio SCF LCAO MO study of the electronic structure of ammonia

✍ B. Tinland 📂 Article 📅 1968 🏛 Elsevier Science 🌐 English ⚖ 157 KB

An ab initio SCF-LCAO-MO study of the el

An ab initio SCF-LCAO-MO study of the electronic structure of borazane, BH3NH3

📂 Article 📅 1969 🏛 Elsevier Science 🌐 English ⚖ 213 KB

An ab-initio LCAO MO SCF study of the el

An ab-initio LCAO MO SCF study of the electronic structure and molecular properties of SF2

✍ Colin Thomson 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 314 KB

Ab-initio calculations using three large gaussian basis sets arc reported for the unstable molecule SF2. The cffcct on tbc energy and computed geometry of polarhation functions and their expcrnents is examined, and a variety of one4cciron propertics computed.

AB initio SCF study of the electronic st

AB initio SCF study of the electronic structure and spectrum of CuF2

✍ Sven Larsson; Björn O. Roos; Per I.M. Siegbahn 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 508 KB

Avoiding the use of integral lists in th

Avoiding the use of integral lists in the ab initio LCAO SCF MO method

✍ Brian J. Duke 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 357 KB

The suggestion is made that the storage of long lists of two-election repulsion integrals in the LCAO SCF MO merhod could be avoided if such integrals were evaluated at each SCF cycle and an initial set of eigcnvectors were available to lead to rapid convergkncc.'Rcsults are presented showing that t

Ab initio SCF Calculation of the Fluoron

Ab initio SCF Calculation of the Fluoronium Ion: Geometry, electronic structure and vibrational constants

✍ Urs P. Wild; Tae-Kyu Ha; Guido A. Raggio; Hans U. Keller; Peter O. Brunner 📂 Article 📅 1975 🏛 John Wiley and Sons 🌐 German ⚖ 981 KB

## Abstract An __ab initio__ SCF calculation of 42 points of the energy hypersurface of the fluoronium ion is presented using a contracted F(5__s__/3p), H(2s) gaussian basis set. In its equilibrium structure a bond length of 1.812 a.u. and a HFH bond angle of 127.2° are predicted. The calculated vi