Add to ORKGDefinitions of bond index and valence for correlated wave functions are discussed. The utility of renormalizing Wiberg bond indices is investigated for a series of simple molecules at the spin-coupled level of theory
Chemical bonding is the stabilization of a molecular system by charge- and spin-reorganization proce...
This chapter outlines the basic elements of Spin-Coupled Generalized Valence Bond (SCGVB) theory, in...
Formulae for hermitian operators representing covalent, ionic, and total bond indices are derived. T...
Definitions of bond index and Valence for correlated wave functions are discussed. The utility of re...
Definitions of bond index and valence for correlated wave functions are discussed. The utility of re...
Ab initio SCF theory is applied to calculate the bond orders and valence number of an atom in a mole...
The electronic structure of molecules, yielding a large amount of the correlation energy, was studie...
We present the methodology for correlation analysis of chemical bond operators (CACB) on ab initio w...
The concept of bond order can be derived exclusively from the properties o.f the density matrix. Aft...
One of the goals of modern quantum chemistry is to understand the nature of chemical bonds. By under...
This paper first comments on the surprisingly poor status that Quantum Chemistry has offered to the ...
The concept of bond order can be derived exclusively from the properties o.f the density matrix. Aft...
This paper first comments on the surprisingly poor status that Quantum Chemistry has offered to the ...
Chemical bonding is the stabilization of a molecular system by charge- and spin-reorganization proce...
Chemical bonding is the stabilization of a molecular system by charge- and spin-reorganization proce...
Chemical bonding is the stabilization of a molecular system by charge- and spin-reorganization proce...
This chapter outlines the basic elements of Spin-Coupled Generalized Valence Bond (SCGVB) theory, in...
Formulae for hermitian operators representing covalent, ionic, and total bond indices are derived. T...
Definitions of bond index and Valence for correlated wave functions are discussed. The utility of re...
Definitions of bond index and valence for correlated wave functions are discussed. The utility of re...
Ab initio SCF theory is applied to calculate the bond orders and valence number of an atom in a mole...
The electronic structure of molecules, yielding a large amount of the correlation energy, was studie...
We present the methodology for correlation analysis of chemical bond operators (CACB) on ab initio w...
The concept of bond order can be derived exclusively from the properties o.f the density matrix. Aft...
One of the goals of modern quantum chemistry is to understand the nature of chemical bonds. By under...
This paper first comments on the surprisingly poor status that Quantum Chemistry has offered to the ...
The concept of bond order can be derived exclusively from the properties o.f the density matrix. Aft...
This paper first comments on the surprisingly poor status that Quantum Chemistry has offered to the ...
Chemical bonding is the stabilization of a molecular system by charge- and spin-reorganization proce...
Chemical bonding is the stabilization of a molecular system by charge- and spin-reorganization proce...
Chemical bonding is the stabilization of a molecular system by charge- and spin-reorganization proce...
This chapter outlines the basic elements of Spin-Coupled Generalized Valence Bond (SCGVB) theory, in...
Formulae for hermitian operators representing covalent, ionic, and total bond indices are derived. T...