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O. P. Charkin

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Journal of Structural Chemistry | 1980

QUANTUM-CHEMICAL CALCULATIONS OF ELECTRONIC STRUCTURES AND MOLECULAR PROPERTIES WITHIN THE FRAMEWORK OF APPROXIMATE SCHEMES OF ZERO DIFFERENTIAL OVERLAP. II. RESULTS OF SPECIFIC CALCULATIONS OF MOLECULAR PROPERTIES WITHIN THE FRAMEWORK OF SEMIEMPIRICAL ZDO SCHEMES

N. M. Klimenko; A. S. Zyubin; O. P. Charkin

The previous part [i] of the present review gave a methodological analysis of the internal justification for the approximation of zero differential overlap and published schemes for selecting the parameters in the semiempirical CNDO, INDO, etc. approaches. In the present work we analyze the results of specific calculations for inorganic compounds, carried out within the framework of semiempirical ZDO approaches, in order to estimate the possibilities provided by these approaches and their accuracy and reliability for various molecular properties in different classes of molecule.

Journal of Structural Chemistry | 1976

Koopman's theorem and allowance for the relaxation of MO's in ab initi calculations of polyhalogenides

A. E. Smolyar; Alexander I. Boldyrev; O. P. Charkin; N. M. Klimenko; V. I. Avdeev

Journal of Structural Chemistry | 1978

The nature of the chemical bond and the properties of compounds of the halogens and inert gases from the results of MO LCAO SCF calculations

O. P. Charkin; A. E. Smolyar; N. M. Klimenko

Journal of Structural Chemistry | 1974

Calculations of electronic structure for compounds of inert gases and halogens by MO LCAO SCF method

O. P. Charkin; A. E. Smolyar; A. S. Zyubin; N. M. Klimenko

Journal of Structural Chemistry | 1978

Localized MO in molecules of chlorine fluorides from the results ofab initio calculations

A. E. Smolyar; M. B. Zuev; N. M. Klimenko; O. P. Charkin

Journal of Structural Chemistry | 1977

AB initio calculations of the potential surfaces and geometry of nonrigid molecules I. The complex molecule LiBH4

Alexander I. Boldyrev; O. P. Charkin; N. G. Rambidi; V. I. Avdeev

Journal of Structural Chemistry | 1983

Ab initio investigation of intramolecular rearrangements and nature of barriers in SH6 and SF6 molecules

A. I. Boldyrev; V. G. Zakzhevskii; O. P. Charkin

Journal of Structural Chemistry | 1979

Localized MO and the nature of the Cl−O bond in the molecules of chlorine oxides from the results ofab initio calculations

M. B. Zuev; A. E. Smolyar; N. M. Klimenko; O. P. Charkin

Journal of Structural Chemistry | 1979

Critical analysis of the nonempirical NDDO scheme for the case of calculations for the CO and CO2 molecules

A. S. Zyubin; N. M. Klimenko; O. P. Charkin

Journal of Structural Chemistry | 1978

Calculations ab initio of the potential surfaces and geometry of nonrigid molecules III. The nonrigid complex molecule NaBH4

Alexander I. Boldyrev; O. P. Charkin; N. G. Rambidi; V. I. Avdeev

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Alexander I. Boldyrev

Utah State University

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