Electron correlation and relative energy characteristics in nonempirical calculations of complex beryllohydrides of light elements

Journal Article · Thu Jan 01 00:00:00 EST 1987 · Sov. J. Coordinat. Chem.; (United States)

OSTI ID:6367090

Charkin, O P; Cimiraglia, R; Persico, M; Tomasi, J

Nonempirical ab initio calculations have been carried out for 15 molecules of simple and complex beryllohydrides and their salts in the SCF approximation and with consideration of the electron correlation in the CIPSI, MP3, and CISD approximations with various basis sets from 6-31G to 6-311G**. The importance of the correlation contributions to the relative energy characteristics (the dissociation energies, the relative energies of alternative geometric configurations, etc.) of these molecules has been analyzed. The effectiveness of the additive approach for the description of the correlation contributions has been analyzed in series of closely related compounds.

• Research Organization: Institute of New Chemical Problems, USSR
• OSTI ID: 6367090
• Journal Information: Sov. J. Coordinat. Chem.; (United States), Vol. 12:3; Other Information: Translated from Koordinatsionnaya Khimiya; 12: No.3, 291-306(Mar 1986)
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
BERYLLIUM COMPLEXES
ATOMIC MODELS
DISSOCIATION ENERGY
ELECTRON CORRELATION
SELF-CONSISTENT FIELD
BERYLLIUM HYDRIDES
BINDING ENERGY
CHEMICAL BONDS
COMPUTER CODES
COMPUTERIZED SIMULATION
EFFICIENCY
ELECTRONIC STRUCTURE
ELECTRONS
GROUND STATES
HARTREE-FOCK METHOD
LITHIUM HYDRIDES
MOLECULAR ORBITAL METHOD
PERTURBATION THEORY
ALKALI METAL COMPOUNDS
ALKALINE EARTH METAL COMPLEXES
ALKALINE EARTH METAL COMPOUNDS
BERYLLIUM COMPOUNDS
COMPLEXES
CORRELATIONS
ELEMENTARY PARTICLES
ENERGY
ENERGY LEVELS
FERMIONS
HYDRIDES
HYDROGEN COMPOUNDS
LEPTONS
LITHIUM COMPOUNDS
MATHEMATICAL MODELS
SIMULATION
400201* - Chemical & Physicochemical Properties