A newly developed universal parameter tight-binding molecular dynamics technique is used to optimize the structure of C&,0 and C,Ox. The most stable complex for CsoO is found to be the epoxide, in agreement with experimental results. Incorporation of two oxygens is found to break an underlying carbo
β¦ LIBER β¦
A dynamical damping scheme for converging molecular scf calculations
β Scribed by Michael C. Zerner; Michael Hehenberger
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 404 KB
- Volume
- 62
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Optimized structures of C60O and C60O2 c
Optimized structures of C60O and C60O2 calculated by a damped molecular dynamics optimization scheme
β
Madhu Menon; K.R. Subbaswamy
π
Article
π
1993
π
Elsevier Science
π
English
β 326 KB
A new algorithm for molecular dynamics c
β
SΓΈren Toxvaerd
π
Article
π
1982
π
Elsevier Science
π
English
β 463 KB
Lattice-dynamical calculations for ortho
β
Carlo Maria Gramaccioli; Gluseppe Filippini
π
Article
π
1984
π
Elsevier Science
π
English
β 354 KB
## Rcccivcd 4 hluy 1984 A luttlcc-dynamical culculntion for orthorhombic ("o-"I sulfur has been curried out with a non-rigid molecular modcL A diffcrcrencc is obscrvcd for the lowest frcqucncics bctwccn the free and the pxkcd molcculc. For this rcxson the cmpiricsi force I'iclds which hnvc been fi
On a scheme for the calculations of larg
β
D.A. Zhogolev; L.M. Zibarova
π
Article
π
1973
π
Elsevier Science
π
English
β 369 KB
The possibility of decreasing the number of molecular integrals to be calculated by using the same basis of high symmetry for all molecules is disked.
A stepwise scheme for the calculation of
β
L. H. Tung
π
Article
π
1993
π
John Wiley and Sons
π
English
β 448 KB
π 2 views
A stepwise scheme for the calculation of
β
L. H. Tung
π
Article
π
1993
π
John Wiley and Sons
π
English
β 677 KB