Complete active space self‐consistent field potential energy surfaces, dipole moment functions, and spectroscopic properties of O3, CF2, NO−2, and NF+2

1991 ◽  
Vol 94 (1) ◽  
pp. 414-430 ◽  
Author(s):  
Kirk A. Peterson ◽  
Rudolph C. Mayrhofer ◽  
Edwin L. Sibert ◽  
R. Claude Woods
Keyword(s):  
Dipole Moment ◽  
Potential Energy Surfaces ◽  
Field Potential ◽  
Spectroscopic Properties ◽  
Complete Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Moment Functions ◽  
Energy Surfaces

GEOMETRIES AND ENERGY SEPARATIONS OF ELECTRONIC STATES OF In3N, InN3, AND THEIR IONS

2008 ◽  
Vol 07 (04) ◽  
pp. 751-765 ◽  
Author(s):  
ZHIJI CAO ◽  
KRISHNAN BALASUBRAMANIAN
Keyword(s):  
Ground State ◽  
Electronic States ◽  
Closed Shell ◽  
Spectroscopic Properties ◽  
Electron Affinities ◽  
Complete Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Equilibrium Geometries

Spectroscopic properties of the low-lying electronic states of In 3 N , InN 3, and their ions are computed by the complete active-space self-consistent field (CASSCF) followed by multireference singles + doubles configuration interaction (MRSDCI) calculations. Our results predict that the spectra of In 3 N / InN 3 are substantially different from those of Ga 3 As / GaAs 3 and Al 3 P / AlP 3 tetramers. The ground state of In 3 N is a closed-shell 1 A ′1 state with a planar D 3h symmetry, whereas the ground state of InN 3 is a 1Σ+ state of linear In – N – N – N structure. The equilibrium geometries, vibrational frequencies, atomization energies, adiabatic ionization potentials, electron affinities, and other properties are discussed.

Theoretical study of the electronic structure of the low-lying states of the Li2H molecule

1996 ◽  
Vol 74 (5-6) ◽  
pp. 194-201 ◽  
Author(s):  
A. R. Allouche ◽  
M. Aubert-Frecon ◽  
F. Spiegelmann
Keyword(s):  
Potential Energy Surfaces ◽  
Theoretical Study ◽  
Isosceles Triangle ◽  
Equilibrium Geometry ◽  
Complete Active Space ◽  
Consistent Field ◽  
Self Consistent Field ◽  
Energy Surfaces ◽  
State 1 ◽  
Linear Geometry

Results of a complete active space self-consistent field treatment of the two lowest states of each symmetry 2A1, 2B1, and 2B2 of Li2H are reported. An isosceles triangle is predicted for the equilibrium geometry of the ground state (1)2A1 (RLiLi = 2.48 Å, RLiH = 1.70 Å) (1 Å = 10−10 m) and of the excited state (1)2B1 (RLiLi = 2.91 Å, RLiH = 1.58 Å) while a linear geometry is predicted for the (1)2B2, (2)2A1, (2)2B2, and (2)2B1 states with the following values for RLiH = RLiLi/2: 1-66, 1.57, 1.66, and 1.57 Å, respectively. Fitted analytical forms of the potential energy surfaces for the six states investigated are also displayed.

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