Cumulative coordinate technique for approximation of high atomic multipole moments of aluminophosphate sieves on the basis of electron densities calculated with DFT methods

International Journal of Quantum Chemistry

Volumn 101, Issue 6, 2005, Pages 807-818

  Larin, A V ^a,b   Parbuzin, V S ^b   Vercauteren, D P ^a  

^a UNIVERSITY OF NAMUR   (Belgium)

^b MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

Aluminophosphate sieve; Atomic multipole moments; Periodic DFT

Indexed keywords

ALUMINUM COMPOUNDS; APPROXIMATION THEORY; CARRIER CONCENTRATION; CATALYSTS; CRYSTALS; MESOPOROUS MATERIALS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

ALUMINOPHOSPHATE SIEVES; ATOMIC MULTIPLE MOMENTS (AMM); ATOMIC MULTIPOLE MOMENTS; PERIODIC DENSITY FUNCTIONAL THEORY (DFT);

MOLECULAR SIEVES;

EID: 13844271369     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20341     Document Type: Conference Paper

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