Theoretical investigation of isotope effects: The any-particle molecular orbital code

International Journal of Quantum Chemistry

Volumn 108, Issue 10, 2008, Pages 1742-1749

  González, Sergio A ^a   Aguirre, Néstor F ^a   Reyes, Andrés ^a  

^a UNIVERSIDAD NACIONAL DE COLOMBIA   (Colombia)

Author keywords

Any particle molecular orbital; Born oppenheimer approximation; Hydrogen bond; Nuclear orbital and molecular orbital; Primary and secondary isotope effects

Indexed keywords

ALKALI METALS; BINDING SITES; CARRIER MOBILITY; CODES (STANDARDS); CODES (SYMBOLS); COMPUTATIONAL GEOMETRY; COMPUTER NETWORKS; DIMERS; ELECTRONS; GEOMETRY; HYDROFLUORIC ACID; HYDROGEN; ISOTOPES; LITHIUM; METAL CLADDING; MOLECULAR MODELING; MOLECULAR ORBITALS; MOLECULAR STRUCTURE; MOLECULES; NONMETALS; OLIGOMERS; PHOTOACOUSTIC EFFECT; ROCKETS; WAVE FUNCTIONS;

(E ,2E) THEORY; APPLIED (CO); BOND DISTANCES; BONDED HYDROGEN; COMPUTER PACKAGES; DIATOMIC MOLECULES; ELECTRON DENSITIES; ELECTRONIC WAVE FUNCTIONS; EXPERIMENTAL DATA; EXPERIMENTAL STUDIES; HARTREE FOCK (HF) LEVEL; HYDROGEN FLUORIDE (HF); HYDROGEN ISOTOPE EFFECTS; HYDROGEN ISOTOPES; HYDROGEN MOLECULES; ISOTOPE EFFECT (IE); LITHIUM HYDRIDES; MOLECULAR ORBITAL (MO); MOLECULAR SYSTEMS; ORBITAL (CO); QUANTUM NUCLEI; SECONDARY EFFECTS; WATER DIMERS;

HYDROGEN BONDS;

EID: 45749151537     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21584     Document Type: Conference Paper

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