Theoretical studies of the ground and excited electronic states of the benzynes by abinitio self-consistent-field and configuration-interaction methods

1971 ◽  
Vol 93 (12) ◽  
pp. 2858-2864 ◽  
Author(s):  
D. L. Wilhite ◽  
J. L. Whitten
Keyword(s):  
Configuration Interaction ◽  
Electronic States ◽  
Theoretical Studies ◽  
Excited Electronic States ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Theoretical Studies of some Nonbenzenoid Hydrocarbons. II

1974 ◽  
Vol 52 (1) ◽  
pp. 155-166 ◽  
Author(s):  
Archana DasGupta ◽  
Nadna K. DasGupta
Keyword(s):  
Molecular Orbital ◽  
Configuration Interaction ◽  
Resonance Integral ◽  
Theoretical Studies ◽  
Molecular Orbital Study ◽  
Consistent Field ◽  
Orbital Study ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Good Agreement

A semiempirical self-consistent field molecular orbital study has been made on some nonbenzenoid hydrocarbons using a resonance integral value proposed by Lo and Whitehead (2, 4), Chung and Dewar (3), Dewar and Harget (7), and Yamaguchi et al. (6) without using configuration interaction. It has been observed that spectral transitions calculated using the β-value proposed by Lo and Whitehead and Chung and Dewar are in good agreement with experiment and comparable to those calculated by the β-value proposed by Yamaguchi et al. and Dewar et al.

Theoretical electronic investigation of the low-lying electronic states of the LuF molecule

2009 ◽  
Vol 87 (11) ◽  
pp. 1163-1169 ◽  
Author(s):  
Y. Hamade ◽  
F. Taher ◽  
M. Choueib ◽  
Y. Monteil
Keyword(s):  
Ground State ◽  
Electronic States ◽  
Electronic Energy ◽  
Wave Number ◽  
Spectroscopic Constants ◽  
Complete Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Calculated Potential Energy

The theoretical electronic structure of the LuF molecule is investigated, using the Complete Active-Space Self-Consistent Field CASSCF and the MultiReference Configuration Interaction MRCI methods. These methods are performed for 26 electronic states in the representation 2s+1Λ(+/−), neglecting spin–orbit effects. Spectroscopic constants including the harmonic vibrational wave number ωe (cm–1), the relative electronic energy Te (cm–1) referred to the ground state and the equilibrium internuclear distance Re (Å) are predicted for all the singlet and triplet electronic states situated below 50 000 cm–1. Calculated potential energy curves are also reported.

Theoretical calculation of the low-lying doublet electronic states of the SrF molecule

2014 ◽  
Vol 92 (10) ◽  
pp. 1223-1231 ◽  
Author(s):  
F. Jardali ◽  
M. Korek ◽  
G. Younes
Keyword(s):  
Electronic States ◽  
Electronic Energy ◽  
Harmonic Frequency ◽  
Complete Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Schrödinger Perturbation ◽  
First Time ◽  
Good Agreement

The potential energy curves of the low-lying doublet electronic states in the representation 2s+1Λ(+/−) of the SrF molecule have been investigated by using the complete active space self-consistent field with multireference configuration interaction and multireference Rayleigh–Schrödinger perturbation theory methods. The harmonic frequency, ωe; the internuclear distance, Re; the dipole moment; and the electronic energy with respect to the ground state, Te, have been calculated for the considered electronic states. The eigenvalues, Ev; the rotational constants, Bv; and the abscissas of the turning points, Rmin and Rmax, have been investigated using the canonical functions approach. The comparison between the values of the present work and those available in the literature for several electronic states shows very good agreement. Nine new electronic states have been investigated here for the first time.

Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

2011 ◽  
Vol 112 (1) ◽  
pp. 108-181 ◽  
Author(s):  
Péter G. Szalay ◽  
Thomas Müller ◽  
Gergely Gidofalvi ◽  
Hans Lischka ◽  
Ron Shepard
Keyword(s):  
Configuration Interaction ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Excited electronic states of 1, 3-butadiene

1955 ◽  
Vol 230 (1182) ◽  
pp. 322-330 ◽  
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Energy Levels ◽  
Electronic States ◽  
Interaction Method ◽  
Excited Electronic States ◽  
Configuration Interaction Method ◽  
Self Consistent ◽  
Electronic Wave Function ◽  
Orthogonal Set

Approximate self-consistent orbitals for excited electronic states of cis - and trans -1, 3- butadiene are obtained by a modification of Roothaan’s procedure, in the non-empirical π-electron approximation. The integrals used were evaluated by Parr & Mulliken for calculation of the ground-state electronic wave function. The effects of configuration interaction are calculated by an approximate method and compared with an exact calculation. Molecular orbitals have been obtained both with and without the auxiliary condition that spatial factors of both α and β spin-orbitals should be members of a single orthogonal set. Semiempirical values for the basic integrals, due to Pariser & Parr, have also been used to calculate the energies of excited states by the approximate configuration interaction method. Energy levels derived from the Pariser-Parr integrals are in close agreement with observed levels, which differ considerably from those calculated from the Parr-Mulliken non-empirical integrals.

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