Search results for "Potential curves"
showing 5 items of 5 documents
Spin Switching in Molecular Quantum Cellular Automata Based on Mixed-Valence Tetrameric Units
2016
In this article we focus on the study of spin effects in a single square-planar mixed-valence cell comprising two electrons and in coupled molecular cells for quantum cellular automata. Using the vibronic model we demonstrate that the polarizabilities of the cell are different in spin-singlet and spin-triplet states of the electronic pair. Based on this inference the concept of spin switching in molecular quantum cellular automata is proposed, and the conditions under which this effect is feasible are derived. In order to reveal these conditions we have performed a series of quantum-mechanical calculations of the vibronic energy levels of the isolated cell and of the cell subjected to the e…
Comparison of various CI treatments for the description of potential curves for the lowest three states of O2
1972
Abstract Various ab initio CI treatments are reported for the 3 Σ − g , 1 Δ g and 1 Σ + g states of O 2 with particular emphasis on the agreement obtained between calculated and experimental results for binding energies and bond distances of these species and also for transition energies between them. The utility of off-center s and p gaussians in describing the bonding process is stressed and the possibility of optimizing the configurations used in the calculations at each internuclear distance is considered.
Rotational States of the Helium Trimer in the Symmetry-Adapted Hyperradial-Adiabatic Approach
2003
We have searched for bound rotationally excited states of the helium trimer using the symmetry-adapted hyperradial adiabatic approach. Since the calculated J p = 2+ and J p = 1− potential curves are both completely repulsive, we infer that there are no bound rotational states of 4He3. A recent adiabatic calculation [1] based on the direct solution of the Coriolis-coupled Schrodinger equation agrees with this conclusion.
The multi-state CASPT2 method
1998
Abstract An extension of the multiconfigurational second-order perturbation approach CASPT2 is suggested, where several electronic states are coupled at second order via an effective-Hamiltonian approach. The method has been implemented into the MOLCAS-4 program system, where it will replace the single-state CASPT2 program. The accuracy of the method is illustrated through calculations of the ionic-neutral avoided crossing in the potential curves for LiF and of the valence-Rydberg mixing in the V-state of the ethylene molecule.
Studies of inelastic cross-section in Rb(7S) + Rb(5S) collisions
1996
The cross section σ = (8 ± 4) × 10−15 cm2 was determined for the Rb(7S) + Rb(5S) → Rb(5D) + Rb(5S) excitation energy transfer process, and the quenching cross section σq = (2 ± 1) × 10−14 cm2 for the Rb(5D) state in collisions with ground state Rb atoms. Applying rubidium quasimolecular asymptotic potential curves at relatively large internuclear distances, a qualitative interpretation of the experimental results is presented. It is shown that the quenching of the Rb(5D) atoms in collisions may be explained by a reversed energy pooling process Rb(5D) + Rb(5S) → Rb(5P) + Rb(5P).