Efficient generation of Heisenberg Hamiltonian matrices for VB calculations of potential energy surfaces

International Journal of Quantum Chemistry

Volumn 109, Issue 3, 2009, Pages 401-413

  Tokmachev, A M ^a   Robb, M A ^a  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

Charge transfer excited states; Graphical unitary group approach; Spin Hamiltonian; Valence bond

Indexed keywords

ATOMS; CHARGE TRANSFER; CHEMICAL BONDS; ELECTRONS; EXCITED STATES; ION EXCHANGE; MEATS; MOLECULAR MECHANICS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SPIN DYNAMICS;

APPLICATIONS.; CARBOCATIONS; CHARGE-TRANSFER EXCITED STATES; ELECTRON EXCHANGES; GRAPHICAL UNITARY GROUP APPROACH; HAMILTONIAN APPROACHES; HEISENBERG; HETERO ATOMS; IONIC CONFIGURATIONS; MATRIX ELEMENTS; ORGANIC MOLECULES; SINGLY OCCUPIED ORBITALS; SPIN HAMILTONIAN; VALENCE BOND; VALENCE BOND THEORIES;

HAMILTONIANS;

EID: 58149229086     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21815     Document Type: Article

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