An effective model Hamiltonian for heteroatom-containing molecules reflecting the structures of both overlap and one-electron density matrices. The ammonia and water molecules

Journal of Molecular Structure: THEOCHEM

Volumn 392, Issue 1-3, 1997, Pages 193-203

  Konstantinavicius K ^a  

^a Institute of Biochemistry   (Lithuania)

Author keywords

Ammonia; Density matrix; Effective Hamiltonian matrix; Electronegativity; Lone electron pair; Water

Indexed keywords

EID: 0042631060     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0166-1280(96)04818-x     Document Type: Article

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