scholarly journals Electronic Structures of Unsaturated Molecules Containing Hetero-atoms, — Configuration Interaction Treatment Including Doubly Excited Configurations

1970 ◽  
Vol 43 (4) ◽  
pp. 1010-1016 ◽  
Author(s):  
Fumihiko Hirota ◽  
Saburo Nagakura
Keyword(s):  
Configuration Interaction ◽  
Electronic Structures ◽  
Doubly Excited ◽  
Interaction Treatment

scholarly journals A hybrid configuration interaction treatment based on seniority number and excitation schemes

2014 ◽  
Vol 141 (24) ◽  
pp. 244118 ◽  
Author(s):  
Diego R. Alcoba ◽  
Alicia Torre ◽  
Luis Lain ◽  
Ofelia B. Oña ◽  
Pablo Capuzzi ◽  
...  
Keyword(s):  
Configuration Interaction ◽  
Interaction Treatment ◽  
Hybrid Configuration ◽  
Seniority Number

Structure, energy characteristics, and electronic spectra of two isoelectronic radicals, HCN2 and H2C2N: A theoretical study

1979 ◽  
Vol 44 (12) ◽  
pp. 3441-3451 ◽  
Author(s):  
Zdeněk Slanina ◽  
Zbigniew R. Grabowski
Keyword(s):  
Molecular Structure ◽  
Configuration Interaction ◽  
Electronic Spectra ◽  
Theoretical Study ◽  
Thermodynamic Characteristics ◽  
Energy Characteristics ◽  
Method Calculation ◽  
Interaction Treatment

The molecular structure of the title radicals was investigated by means of the CNDO/2 and MINDO/2 methods. Calculations suggest that both radicals might exist in two isomeric forms (cyclic and open). Thermodynamic characteristics of the H2C2N isomerization were calculated. Electronic spectra of both radicals were obtained using limited configuration interaction treatment based on the Del Bene and Jaffe SCF method. Calculation and observation agree satisfactorily for the HCN2 radical. A comment is made on the role of isomerism when electronic spectra are studied theoretically.

The electronic structures, geometries, and relative energies of some N2H2 and N2H2+ systems

1977 ◽  
Vol 55 (2) ◽  
pp. 350-354 ◽  
Author(s):  
N. Colin Baird ◽  
David A. Wernette
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Configuration Interaction ◽  
Electronic Structures ◽  
Ground States ◽  
Heat Of Formation ◽  
Ionization Potentials ◽  
Basis Set ◽  
Relative Stabilities ◽  
Positive Ions

Ab initio calculations using the 4-31G basis set and extensive configuration interaction are reported for the 1Ag state of trans-diimide (1), the 3A″ and 1A1 states of 1,1-dihydrodiazine (2), and the ground states of the positive ions of these systems and of cis-diimide. In all cases the geometries have been optimized. The relative stabilities of these systems are discussed, with particular reference to the heat of formation of trans-1 and to the ionization potentials of 1 and 2.

Configuration interaction study of the electronic spectrum of methinophosphide, HCP

1990 ◽  
Vol 68 (6) ◽  
pp. 499-507 ◽  
Author(s):  
S. P. Karna ◽  
P. J. Bruna ◽  
F. Grein
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Basis Sets ◽  
Spectroscopic Constants ◽  
Stable States ◽  
Excitation Energies ◽  
Doubly Excited States ◽  
Plane Component ◽  
Doubly Excited ◽  
State 1

Ab initio configuration interaction (CI) studies were performed on low-lying linear and nonlinear states of methinophosphide (HCP), using large basis sets with polarization and s, p Rydberg functions, and extensive multireference CI wave functions. Potential curves for linear states of HCP as functions of RCP and RCH and for nonlinear states as functions of αHCP were obtained, from which spectroscopic constants Te, Re, and ωe were evaluated. For the X1Σ+ ground state, the energy of dissociation into H + CP and the dipole moment were also calculated. The assignment of states based on the observed spectrum had to be revised in several instances. The ã state remained 13Σ+ (or 13A′), but the [Formula: see text] state became 13A″, the [Formula: see text] state, 13Δ, the à and [Formula: see text] states remained 11A″ and 21A′, respectively, [Formula: see text] was not seen as a seperate state, and [Formula: see text] became 13Σ−. In the energy range from 0 to 8 eV, 22 linear and 11 nonlinear stable states were found. Nonlinear states were stabilized for excitations from π(9a′, 2a″) into the in-plane component of π*, 10a′. Several doubly excited states of the type π2 → π*2 were bound, lying at relatively small excitation energies.

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