Cluster expansion of the wave function. Potential energy curves of the ground and excited states of CO

1986 ◽  
Vol 96 (3-4) ◽  
pp. 155-166 ◽  
Author(s):  
O Kitao ◽  
H Nakatsuji
Keyword(s):  
Wave Function ◽  
Potential Energy ◽  
Excited States ◽  
Cluster Expansion ◽  
Potential Energy Curves ◽  
Function Potential

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 determination and relative properties of NaSr+ molecular ion for the ground and several excited states

2017 ◽  
Vol 71 (3) ◽  
Author(s):  
Mouna Ben Hadj Ayed ◽  
Riadh Dardouri ◽  
Hanen Souissi ◽  
Khalid A. Alamry ◽  
Brahim Oujia ◽  
...  
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
Potential Energy Curves ◽  
Molecular Ion

Potential energy curves of ground and excited states of tetra halomethanes and the negative ions

1994 ◽  
Vol 101 (4) ◽  
pp. 2978-2985 ◽  
Author(s):  
S. Roszak ◽  
J. J. Kaufman ◽  
W. S. Koski ◽  
M. Vijayakumar ◽  
K. Balasubramanian
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
Negative Ions ◽  
Potential Energy Curves
Sign in / Sign up

Export Citation Format

Share Document