✦ LIBER ✦

Molecular integrals in terms of ellipsoidal gaussian-type orbitals

✍ Scribed by D.B. Cook; P.Th. van Duijnen

Publisher: Elsevier Science
Year: 1971
Tongue: English
Weight: 512 KB
Volume: 8
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(71)80014-3

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Molecular Integrals over the Solid Harmo

Molecular Integrals over the Solid Harmonic Gaussian-Type Orbitals

✍ Kazuhiro Ishida 📂 Article 📅 2003 🏛 John Wiley and Sons ⚖ 50 KB

Hydrogen-type orbitals in terms of Gauss

Hydrogen-type orbitals in terms of Gaussian functions

✍ Herbert F. M. Dacosta; Milan Trsic; Alfredo M. Simas 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 197 KB

We express the hydrogen-type orbitals as integral transforms of Gaussian functions. The topographic features of the analytical expressions for the weight functions provide ways for the design of basis sets.

DFT calculation of electron tunneling cu

DFT calculation of electron tunneling currents: Real-space (grid) molecular orbitals vs. Gaussian-type molecular orbitals

✍ Jian Wang; Alexei A. Stuchebrukhov 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 183 KB 👁 1 views

Calculation of molecular momentum distri

Calculation of molecular momentum distributions using gaussian expansions of slater-type atomic orbitals

✍ Anthony C. Tanner; Irving R. Epstein 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 767 KB

Electronic momentum distributions and Compton profGes have been caieutated for a number of small pofyatomic molecuies in the STONG (N=3,4,5,6) approsimation. The gaussian expansions converge rapidly and give acceptable approximations to the corresponding ST0 values for most momentum space properties

Calculation of the one-electron two-cent

Calculation of the one-electron two-center integrals over Slater-type orbitals by means of the ellipsoidal coordinates method

✍ Sidi Mohamed Mekelleche; Abdellatif Baba-Ahmed 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 180 KB 👁 1 views

A method for the calculation of one-electron two-center integrals is described. Using an ellipsoidal coordinate system, both the overlap, kinetic energy, and nuclear attraction integrals are expressed in terms of the so-called sigma function w introduced by Baba-Ahmed et al. A. Baba-Ahmed and J. Gay

Calculation of two-center nuclear attrac

Calculation of two-center nuclear attraction integrals over slater type orbitals in molecular coordinate system

✍ B. A. Mamedov 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 274 KB