Form of the MINDO/3 method for hydrogen-bonded complexes

Journal Article · Wed Jul 01 00:00:00 EDT 1987 · J. Struct. Chem. (Engl. Transl.); (United States)

DOI:https://doi.org/10.1007/BF00749536· OSTI ID:5338537

Zhanpeisov, N U; Pel'menshchikov, A G; Zhidomirov, G M

A modified form of the MINDO/3 method has been devised for calculating energies of formation and geometries for hydrogen-bonded complexes (the MINDO/3-HB method). The parametrization has been derived for the cases of hydrogen bonds involving O and N atoms. Tests on a wide range of complexes have shown that the accuracy is in no way inferior to that of a nonempirical method in the STO 4-31G basis. The MINDO/3-HB calculations retain the advantages of the original MINDO/3 method.

• OSTI ID: 5338537
• Journal Information: J. Struct. Chem. (Engl. Transl.); (United States), Journal Name: J. Struct. Chem. (Engl. Transl.); (United States) Vol. 28:1; ISSN JSTCA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ACCURACY
ATOMIC MODELS
BINDING ENERGY
CHEMICAL BONDS
COMPARATIVE EVALUATIONS
COMPLEXES
COMPLEXOMETRY
COMPUTER CODES
COMPUTERIZED SIMULATION
CONFIGURATION INTERACTION
COULOMB FIELD
DISTANCE
ELECTRIC FIELDS
ELECTRONIC STRUCTURE
ELECTRONS
ELEMENTARY PARTICLES
ENERGY
ENTHALPY
FERMIONS
FORMATION HEAT
FUNCTIONS
GAUSS FUNCTION
HYDROGEN COMPOUNDS
HYDROGEN TRANSFER
INTERATOMIC DISTANCES
LEPTONS
M CODES
MATHEMATICAL MODELS
MECHANICS
MOLECULAR MODELS
MOLECULAR STRUCTURE
PHYSICAL PROPERTIES
QUANTUM MECHANICS
REACTION HEAT
SIMULATION
THERMODYNAMIC PROPERTIES
VALENCE