Calculation of excited molecular states taking account of partial relaxation of the core

Effects of electron-core relaxation in the excitation of atomic systems are considered. A new approach to the consideration of relaxation is proposed, and the corresponding equations are obtained. In the -electron approximation, the first excited states of some organic molecules are calculated by the V^(N–1)-potential method, the Morokuma-Iwata method, and a method proposed in the present work.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 10, pp. 55–59, October, 1985.     

Self-consistent calculation of the electron structure and X-ray spectra of chromium nitride

The energy band structure of cubic chromium nitride is calculated by the self-consistent method of associated plane waves for a broad energy range. Self-consistency led to overlapping of the p-band of nitrogen and the d-band of chromium and to the appearance of an energy discontinuity in the region of unbounded states. The total and local partial densities of the states are calculated. With allowance for the probability of transition, the K₅- and L₁₁₁-emission bands of chromium, the K-band of nitrogen, and the K-edge of absorption of chromium in chromium nitride are calculated in a dipole approximation. The possibility of calculating the absorption edge with allowance for the effect of shell holes is discussed. Statisfactory agreement is obtained with experimental data.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 8, pp. 72–78, August, 1985.     

Laser-induced reactions of NO2 in the visible region

The reaction of NO₂ with isobutane, induced by 488 nm laser radiation, to form 2-nitro-2-methylpropane has been investigated and the results computer-modeled according to two possible reaction mechanisms. The first scheme involves the direct abstraction of H from isobutane by vibronically excited NO₂ (NO ₂ ^* ), and the second, abstraction by an intermediate NO₃ radial produced by NO ₂ ^* +NO₂. The modeling results strongly support the NO ₂ ^* scheme as the dominant reaction mechanism.     

Reaction of o-aminophenyldiphenylmethanol with α-acetylenic ketone

Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 10, p. 1432, October, 1993.     

Conversions of 9-chloro-4-azafluorene to azalenes

The iodomethylate of 9-chloro-4-azafluorene is converted to 1H-1-methyl-indeno[1,2-b]pyridine when treated with base. We discuss the structure of compounds containing azalene fragments, which are formed upon heating 9-chloro-4-azafluorene. We discuss some considerations concerning the nomenclature of azulenes with the azafluorene skeleton.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 7, pp. 915–920, July 1992.