Potential energy curves and dipole transition moments to the ground state of the system Ar*(3p54s, 3P, 1P)+Ne

2000 ◽  
Vol 113 (14) ◽  
pp. 5812-5816 ◽  
Author(s):  
Ioannis D. Petsalakis ◽  
Robert J. Buenker ◽  
Heinz-Peter Lieberman ◽  
Aleksey B. Alekseyev ◽  
Alexander Z. Devdariani ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Dipole Transition ◽  
Potential Energy Curves ◽  
Transition Moments

scholarly journals Potential energy curves and dipole transition moments for excited electronic states of XeKr and ArNe

2002 ◽  
Vol 117 (8) ◽  
pp. 3639-3646 ◽  
Author(s):  
Ioannis D. Petsalakis ◽  
Giannoula Theodorakopoulos ◽  
Heinz-Peter Liebermann ◽  
Robert J. Buenker
Keyword(s):  
Potential Energy ◽  
Electronic States ◽  
Dipole Transition ◽  
Potential Energy Curves ◽  
Excited Electronic States ◽  
Transition Moments

scholarly journals Potential energy curves and dipole transition moments for electronic states of ArHe and HeNe

2001 ◽  
Vol 115 (14) ◽  
pp. 6365-6372 ◽  
Author(s):  
Ioannis D. Petsalakis ◽  
Giannoula Theodorakopoulos ◽  
Heinz-Peter Liebermann ◽  
Robert J. Buenker
Keyword(s):  
Potential Energy ◽  
Electronic States ◽  
Dipole Transition ◽  
Potential Energy Curves ◽  
Transition Moments

Cluster expansion of the wavefunction. Potential energy curves of the ground, excited, and ionized states of Li2

1985 ◽  
Vol 63 (7) ◽  
pp. 1857-1863 ◽  
Author(s):  
H. Nakatsuji ◽  
J. Ushio ◽  
T. Yonezawa
Keyword(s):  
Experimental Data ◽  
Potential Energy ◽  
Cluster Expansion ◽  
Ground State ◽  
Spectroscopic Properties ◽  
Bound State ◽  
Potential Energy Curves ◽  
Interaction Theory ◽  
Theoretical Results ◽  
S States

The SAC (symmetry-adapted-cluster) and SAC-CI theories based on the cluster expansion of the wavefunction have been applied to the calculations of the potential energy curves of the ground, excited, and ionized states of the Li2 molecule. The potential energy curves and the spectroscopic properties calculated agree well with the available experimental data and the previous theoretical results of Olson and Konowalow. For the [Formula: see text] state, our calculation is the first and predicts a bound state whose minimum is at Re = 6.8 bohr and 2.5 eV above the ground state. This state dissociates into 2P and 2S states of the Li atoms and has a hump which is higher than and outside of the hump of the B1IIu state. The long-range behavior of the states which dissociate into 2P and 2S states of the Li atom is well predicted by the resonance interaction theory.

Potential-energy curves, zero-field splittings, and radiative lifetimes for low-lying states of AsH

1987 ◽  
Vol 65 (2) ◽  
pp. 155-164 ◽  
Author(s):  
Toshio Matsushita ◽  
Christel M. Marian ◽  
Rainer Klotz ◽  
Sigrid D. Peyerimhoff
Keyword(s):  
Fine Structure ◽  
Potential Energy ◽  
Ground State ◽  
Zero Order ◽  
Potential Energy Curves ◽  
Basis Set ◽  
Zero Field ◽  
Spin Orbit ◽  
Spin Orbit Interactions ◽  
Π State

Large-scale multireference configuration-interaction (MRD-CI) calculations in an atomic-orbital (AO) basis set containing up to f functions on As and d on hydrogen are employed to study the potential-energy curves of the π2(X3Σ−, a1Δ, b1Σ+), the σ → π, and the π → σ3.1Π states; a large number of σ → σ* states; and the lowest π → s,p Rydberg series. The σ → σ* states are strongly repulsive and exhibit numerous interactions with the Rydberg members causing predissociation. The probabilities for the spin-forbidden transitions from b1Σ+and a1Δ to the X3Σ−ground state as well as the zero-field splittings of theX3Σ−and A3Π states have been evaluated by employing a variational perturbation scheme in which the zero-order wave functions are MRD-CI expansions. The perturber states are determined by their spin-orbit interactions, which are calculated by employing the Breit–Pauli one- and two-electron spin-orbit operator. The radiative lifetime of the b1Σ+ state is predicted to be 0.35 ms, whereby the dominant mechanism is deactivation to the ms = ±1 component.The parallel transition is found to be much weaker. The lifetime of a1Δ is calculated to be 22 ms, whereby the process [Formula: see text] is favored. Both b–X and a–X transitions borrow their intensity primarily from the A3Π–X3Σ− transition and, furthermore, the 1Π–a1Δ and higher 3,1Π state spin-allowed transitions. The probability for the quadrupole b–a transition is evaluated to be three orders of magnitude smaller than the b–X transition. The calculated zero-field splitting of the X3Σ− ground state amounts to 101.4 cm−1, and the fine-structure splitting between the 2, 1, and 0+ components of the A3Π state evaluated to be 544.5 and 674.4 cm−1, respectively, in good accord with experimental results; whereas the calculated Λ doubling of the0+–0− fine-structure levels of the A3Π state (35.2 cm−1 vs. 44.72 cm−1) is too small in the present treatment. The dependence of spin-orbit effects and transition probabilities on AO basis sets and relativistic corrections to the zero-order Hamiltonian are discussed, and it is concluded that lifetime calculations for spin-forbidden processes in first- and second-row molecules can be extended in a fairly straightforward manner to systems with considerable spin-orbit interactions.

Potential energy curves and calculations of spectroscopic constants for the ground state of AlC and AlN

2013 ◽  
Vol 54 (1) ◽  
pp. 250-254 ◽  
Author(s):  
X. Liu ◽  
Y. Yang ◽  
X. Wang ◽  
Y. Wang ◽  
M. Jiang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Potential Energy Curves ◽  
Spectroscopic Constants
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