The third-order ab initio effective valence shell hamiltonran of quasi-degenerate many-body perturbation theory is calculated for the vaience state potential curves of CH and CH" simultaneously. The results are in accord with experiment and configuration interaction calculations, and they have appli
The hydrogen dinitrate ion: I. Ab-initio calculation of configuration and of proton potential curve
✍ Scribed by R. Gunde; T. Šolmajer; A. Ažman; D. Hadži
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 234 KB
- Volume
- 24
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Ab initio contiguration-interaction calculations using a 9sSpl3s2p gaussian basis supplemented with polarization functions are presented for potential curves for the a 'Z+and the louest 3~ state of CN+\_ The txxo states arc very close in energy and calculations at this ievel do not give an unequivoc
The energies of protonation and Na' cationization of glycine (GLY) and its (GLY -H + Na) salt in the gas phase were calculated using ab initio calculations. The proton affinity of GLY, valued at the MP2/6-31G\*//3-21G level, is 937 kJ mol-'. The amino function is confirmed to be the most favourable
Multi-reference configuration interaction calculations are carried out for the three lowest states, X \*Z+, A \*IT and B ?Z+, of the HeAr+ ion. The spin-orbit interaction between the Born-Oppenheimer states X ?Z+ and A 21T is calculated up to second order by employing the Breit-Pauli Hamiltonian. Th