𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Pt3Au and PtAu clusters: Electronic states and potential energy surfaces

✍ Scribed by Dai, Dingguo; Balasubramanian, K.


Book ID
118029516
Publisher
American Institute of Physics
Year
1994
Tongue
English
Weight
872 KB
Volume
100
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Eight electronic states and potential en
✍ Dingguo Dai; K. Sumathi; K. Balasubramanian πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 569 KB

Complete active space multiconfiguration self-consistent field followed by multireference singles+doubles configuration interaction calculations are made on eight electronic states of GeJ. We compute the entire bending potential energy surfaces of these states. We find two nearly degenerate states (

Electronic states and potential energy s
✍ K. Balasubramanian πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 468 KB

Complete active space MC SCF (CAS SCF) followed by second-order configuration interaction (SOCI) calculations are carried out for the three lowest-lying states of ScH2. The potential energy surface of the 'A, state is investigated as a function of bending angle. A barrier ( < 36 kcal/mole) is found

Twelve electronic states and potential e
✍ Dingguo Dai; K. Balasubramanian πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 606 KB

We compute the properties of twelve electronic states (of singlet, triplet and quintet spin multiplicities) of Zr3 using the complete active space multiconfiguration self-consistent field (CA!+MCSCF) method followed by multireference sin-gles+doubles configuration interaction (MRSDCI) calculations.