𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Finite element MCHF calculations on excitation energies and the ionization potential of carbon

✍ Scribed by Dage Sundholm; Jeppe Olsen

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
447 KB
Volume
182
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The nuclear quadrupole moment of 14N obt
The nuclear quadrupole moment of 14N obtained from finite element MCHF calculations on N+ (2p3p) 1P
✍ Jeppe Olsen; Dage Sundholm 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 308 KB

The electric field gradient at the nucleus is evaluated for the 2p3p ~P state of N + using finite element MCHF expansions as electronic wavefunctions. The valence limit for the electric field gradient is 0.9807 au. The addition of the Is polarization contribution of -0.0164 au, the I s core-core cor

On the Correlation between Ionization Po
On the Correlation between Ionization Potentials and Excitation Energies, part III: Pyrazine
✍ Edwin Haselbach; Zuzanna Lanyiova; Michel Rossi 📂 Article 📅 1973 🏛 John Wiley and Sons 🌐 German ⚖ 671 KB

## Abstract A recently suggested scheme for relating ionisation potentials (__IP__) to excitation energies (__E__) has been applied to pyrazine and 2,6‐dimethylpyrazine. The results indicate that in these systems the energy gap (Δ__E__) between the two lowest lying ^1^__n__,π\*‐states is significan

Normal coordinates–finite elements calcu
Normal coordinates–finite elements calculation of 3D vibrational energy levels: Henon—Heiles and Eckart potentials, H molecule
✍ J. R. Alvarez–collado 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 635 KB

Theoretical and numerical results related to the calculation of multidimensional vibrational levels are presented. A description of the methodological details of a very general method (normal coordinates-finite elements, NC-FEM) is provided. Several representative three-dimensional (3D) systems (Hen