✦ LIBER ✦

Pseudopotential SCF/CI calculation for the potential energy curves of the CaHe pair

✍ Scribed by E. Czuchaj; F. Rebentrost; H. Stoll; H. Preuss

Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 623 KB
Volume: 182
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(91)80127-j

No coin nor oath required. For personal study only.

✦ Synopsis

Potential energy curves for the CaHe system are recalculated using a modified version of the pseudopotential method. Unlike our previous calculations, the CaHe diatomic is now handled as a four-electron system. In the Cl calculation, only the valence electrons of Ca are active, whereas the electrons of helium are kept frozen in the ground-state configuration. The calcium core is represented by the semi-empirical I-dependent pseudopotential. Correlation effects due to the rare-gas atom and the Ca-core are accounted for by incorporating the polarization potential into the interaction Hamiltonian. Experimental data on the CaHe collision complex can be fairly well understood in terms of the calculated potentials.

📜 SIMILAR VOLUMES

Numerical MC SCF and CI calculations of

Numerical MC SCF and CI calculations of the ground-state potential energy curve of N2

✍ Walter C. Ermler; Chen-Wen Huang 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 111 KB

The numeri~l procedure or McCullough is used in calculaGtns or Harrrtzz-Fock nnd hlC SCF waveruntxions for ground spate of N2\_ The la~cr are derived using the complete set of 1s spin and symmc~ry adapted configurnlions in the space or MOs lhnt arise from 7p ntomic orbilals. An incrust in disuxialio

Angular momentum dependence of pseudopot

Angular momentum dependence of pseudopotentials: calculation of the potential curve for HF

✍ Sid Topiol; Mark A. Ratner; Jules W. Moskowitz 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 338 KB

CAS SCF calculations of potential enregy

CAS SCF calculations of potential enregy curves for the BO− ion

✍ A. Heiberg; J. Almlöf; A.V. Nemukhin 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 422 KB

The oxoborate ion BO-has been investigated at Ihe MC SCF fevel of approximation. using an augmented double-zeta tx~.&-Potenti me3 have been calculated for the three lowest stales. The results are compared to those ohtamed for 80 in a previous, simhu study.

The valence-bond scf (VB SCF) method.: S

The valence-bond scf (VB SCF) method.: Synopsis of theory and test calculation of oh potential energy curve

✍ J.H. Van Lenthe; G.G. Balint-Kurti 📂 Article 📅 1980 🏛 Elsevier Science 🌐 English ⚖ 462 KB

It IS sho-.vn how the orbltals m a comFleteIy general multwtructure valence-bond wavefunctIon ma) be optunlsed, usmg the generahsed Enlloum theorem. The resulting VB SCF method IS a powerful generahsatlon of the hIC SCF method, to permit the use of non-orthogonal orbltals. Some test cakularlons on O

SCF CI potential energy surfaces for the

SCF CI potential energy surfaces for the HCN α HCN isomerisation reaction

✍ Gabriel J. Vazquez; Jean-François Gouyet 📂 Article 📅 1981 🏛 Elsevier Science 🌐 English ⚖ 595 KB

We report X 'A' and 7 'A' potentml energ) surfaces for HCN Thermal lsomerlsatlon on the Found-state surface 1s dlscussed AII avolded crossmg between X 'A' and 2. k' suggests altematlve Isomerlsat!on mechamsms VW this exctted state The XtA'-7 'A' tnteractton may also allow the formatton of CN(X 'Z')

SCF potential energy curves of CN+. The

SCF potential energy curves of CN+. The identify of the ground state

✍ A.A. Wu 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 354 KB