𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio versusCNDO potential surface calculations for Li2O and Al2O

✍ Scribed by E. L. Wagner

Publisher
Springer
Year
1974
Tongue
English
Weight
739 KB
Volume
32
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Benzeneβ€”O2 interaction potential from ab
Benzeneβ€”O2 interaction potential from ab initio calculations
✍ Giovanni Granucci; Maurizio Persico πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 550 KB

The interaction potential between benzene and O2 has been computed by means of SCF/MPZ calculations. The dominant attractive interaction is due to dispersion forces, therefore the choice of the basis set has been dictated by the requirement that the polarizabihties of the two partners be correctly r

Ab initio potential energy surface and v
Ab initio potential energy surface and vibrational frequencies of N2O
✍ Adrian T. Wong; George B. Bacskay πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 578 KB

Ab initio potential energy surfaces for N\*O, calculated with the CCSD (T) method using [4s, 3p, 2p, 1 f] and [ Ss, 4p, 2d, If] AN0 basis sets are reported. The predicted equilibrium geometry, force constants and harmonic frequencies are in gaod agreement with experiment. The calculated band origina

An accurate ab initio potential energy s
An accurate ab initio potential energy surface of Heξ—ΈH2O
✍ Fu-Ming Tao; Zhiru Li; Yuh-Kang Pan πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 542 KB

We present an accurate calculation of the intermolecular potential surface for the van der Waals complex He-H20 using complete fourth-order MΒ’ller-Plesset perturbation theory (MP4) with an efficient basis set containing bond functions. The calculation gives a global minimum at R = 3.15 /~, 0 = 105 Β°