𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The variational alternant molecular orbital method for 3-D and 2-D hydrogen molecule

✍ 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.


πŸ“œ SIMILAR VOLUMES


f-Type functions in the orbital basis fo
✍ A.D. McLean; B. Liu πŸ“‚ Article πŸ“… 1983 πŸ› Elsevier Science 🌐 English βš– 426 KB

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

Combination of molecular dynamics method
✍ Tatsuhiko Miyata; Fumio Hirata πŸ“‚ Article πŸ“… 2008 πŸ› John Wiley and Sons 🌐 English βš– 373 KB πŸ‘ 1 views

## 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 three‐dimensional reference interaction site model (3D‐RISM) theory. The solvent‐induced force acting on solute atoms w

Theoretical evidence for multiple 3d bon
✍ Stephen P. Walch; Charles W. Bauschlicher Jr.; Bjorn O. Roos; Constance J. Nelin πŸ“‚ Article πŸ“… 1983 πŸ› Elsevier Science 🌐 English βš– 401 KB

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

The spectral element method for elastic
✍ Dimitri Komatitsch; Jean-Pierre Vilotte; Rossana Vai; JosΓ© M. Castillo-Covarrubi πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 728 KB

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 Discrete Wavenumber Boundary Element M
✍ Papageorgiou, Apostolos S.; Pei, Duoli πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 395 KB πŸ‘ 2 views

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