Recened 12 luh-1953 ~b inirio calcularions on the ground elecrronic SIRIUS ofCr2 and .\I02 show that i-rype polarization funcrions in the orhn.d baes conrriburc 0.93 and 1.-l e\' ro rhc SCT energies of these rnolcculrs a1 their respective R,. These conrriburions xx\ r.~pidl\ wirh rhc inremuclc~r scp
The variational alternant molecular orbital method for 3-D and 2-D hydrogen molecule
β Scribed by E. A. de Andrada E Silva; I. C. da Cunha Lima; A. Ferreira da Silva
- Publisher
- John Wiley and Sons
- Year
- 1986
- Tongue
- English
- Weight
- 358 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract We have developed an algorithm for sampling the conformational space of large flexible molecules in solution, which combines the molecular dynamics (MD) method and the threeβdimensional reference interaction site model (3DβRISM) theory. The solventβinduced force acting on solute atoms w
Calculated CAS SCF potential curves are reported ior rbe 3~, state of Vz and the '--'. st31e of crz\_ At the cxs SCI' level the 3~E state of Vz is calculated to be bound (R, = 1.77 A.=u, = 593.6 cm-', D, =b.3-J c\') and to imohe J triplr 3d bond; while?he Cr2 potentml curve is not bound but shops a
A spectral element method for the approximate solution of linear elastodynamic equations, set in a weak form, is shown to provide an e cient tool for simulating elastic wave propagation in realistic geological structures in two-and three-dimensional geometries. The computational domain is discretize
A mathematical formulation of the 2β’5D elastodynamic scattering problem is presented and validated. The formulation is a straightforward extension of the Discrete Wave number Boundary Integral Equation Method (DWBIEM) originally proposed by Kawase 1 for 2D scattering problems and subsequently extend