Spin-free quantum chemistry: What one can gain from fock's cyclic symmetry

2010 ◽  
Vol 111 (15) ◽  
pp. 4042-4066 ◽  
Author(s):  
A. V. Luzanov
Keyword(s):  
Quantum Chemistry ◽  
Cyclic Symmetry

scholarly journals Generalized Spin Bases for Quantum Chemistry and Quantum Information

2008 ◽  
Vol 73 (10) ◽  
pp. 1281-1298 ◽  
Author(s):  
Maurice R. Kibler
Keyword(s):  
Quantum Information ◽  
Quantum Chemistry ◽  
Prime Number ◽  
Complete Solution ◽  
Quantum Systems ◽  
Cyclic Symmetry ◽  
Information Share ◽  
Pauli Matrices ◽  
Starting Point ◽  
Hilbert Subspace

Symmetry-adapted bases in quantum chemistry and bases adapted to quantum information share a common characteristics: both of them are constructed from subspaces of the representation space of the group SO(3) or its double group (i.e., spinor group) SU(2). We exploit this fact for generating spin bases of relevance for quantum systems with cyclic symmetry and equally well for quantum information and quantum computation. Our approach is based on the use of generalized Pauli matrices arising from a polar decomposition of SU(2). This approach leads to a complete solution for the construction of mutually unbiased bases in the case where the dimension d of the considered Hilbert subspace is a prime number. We also give the starting point for studying the case where d is the power of a prime number. A connection of this work to the unitary group U(d) and the Pauli group is briefly underlined.

Quantum Chemistry.

1958 ◽  
Vol 17 (3_4) ◽  
pp. 279-280
Author(s):  
Th. Förster
Keyword(s):  
Quantum Chemistry

Propagators in Quantum Chemistry

1975 ◽  
Vol 95 (4-6) ◽  
pp. 318-319
Author(s):  
W. A. Bingel
Keyword(s):  
Quantum Chemistry

A diatribe in quantum chemistry

2000 ◽  
Author(s):  
Vassiliki-Alexandra Glezakou
Keyword(s):  
Quantum Chemistry

Study of potential curves by UHF type methods. CH4 molecule and its dissociation products

1986 ◽  
Vol 51 (4) ◽  
pp. 731-737
Author(s):  
Viliam Klimo ◽  
Jozef Tiňo
Keyword(s):  
Experimental Data ◽  
Quantum Chemistry ◽  
High Energy ◽  
Basis Set ◽  
Electronic Correlation ◽  
Exact Methods ◽  
Energy Parameters ◽  
Bond Functions ◽  
The Individual ◽  
Potential Curves

Geometry and energy parameters of the individual dissociation intermediate steps of CH4 molecule, parameters of the barrier to linearity and singlet-triplet separation of the CH2 molecule have been calculated by means of the UMP method in the minimum basis set augmented with the bond functions. The results agree well with experimental data except for the geometry of CH2(1A1) and relatively high energy values of CH(2II) and CH2(1A1) where the existence of two UHF solutions indicates a necessity of description of the electronic correlation by more exact methods of quantum chemistry.

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