Structure, energy characteristics, and electronic spectra of two isoelectronic radicals, HCN2 and H2C2N: A theoretical study

1979 ◽  
Vol 44 (12) ◽  
pp. 3441-3451 ◽  
Author(s):  
Zdeněk Slanina ◽  
Zbigniew R. Grabowski
Keyword(s):  
Molecular Structure ◽  
Configuration Interaction ◽  
Electronic Spectra ◽  
Theoretical Study ◽  
Thermodynamic Characteristics ◽  
Energy Characteristics ◽  
Method Calculation ◽  
Interaction Treatment

The molecular structure of the title radicals was investigated by means of the CNDO/2 and MINDO/2 methods. Calculations suggest that both radicals might exist in two isomeric forms (cyclic and open). Thermodynamic characteristics of the H2C2N isomerization were calculated. Electronic spectra of both radicals were obtained using limited configuration interaction treatment based on the Del Bene and Jaffe SCF method. Calculation and observation agree satisfactorily for the HCN2 radical. A comment is made on the role of isomerism when electronic spectra are studied theoretically.

Role of Man in Production and Social Systems Based on Digital Technologies

2020 ◽  
pp. 6-13
Author(s):  
V. K. Potemkin
Keyword(s):  
Theoretical Study ◽  
Social Systems ◽  
Digital Technologies ◽  
Changing Role ◽  
Consistent Approach ◽  
Social Improvement

The article presents the results of a theoretical study of the influence processes of the developed digital technologies and the activities of enterprises and organizations on the changing role of man in labor and their social improvement. The necessity of a balanced and consistent approach to create conditions for the use of digital technologies in practical activities and determining the con- sequences not only in enterprises and organizations, but also in the conscious behavior and social realities of all workers, without exception, is substantiated. The main directions of the development of digital technologies are determined, involving the wide participation of workers in their use in enterprises and organizations.

scholarly journals The Role of La2O3 in Enhancement the Radiation Shielding Efficiency of the Tellurite Glasses: Monte-Carlo Simulation and Theoretical Study

Materials ◽  
2021 ◽  
Vol 14 (14) ◽  
pp. 3913
Author(s):  
Aljawhara H. Almuqrin ◽  
Mohamed Hanfi ◽  
K. G. Mahmoud ◽  
M. I. Sayyed ◽  
Hanan Al-Ghamdi ◽  
...  
Keyword(s):  
Monte Carlo Simulation ◽  
Theoretical Study ◽  
Radiation Shielding ◽  
Photon Flux ◽  
Transmission Factor ◽  
Tellurite Glasses ◽  
Attenuation Coefficients ◽  
Binary Glass ◽  
Buildup Factors

The radiation shielding competence was examined for a binary glass system xLa2O3 + (1 − x) TeO2 where x = 5, 7, 10, 15, and 20 mol% using MCNP-5 code. The linear attenuation coefficients (LACs) of the glasses were evaluated, and it was found that LT20 glass has the greatest LAC, while LT5 had the least LAC. The transmission factor (TF) of the glasses was evaluated against thicknesses at various selected energies and was observed to greatly decrease with increasing thickness; for example, at 1.332 MeV, the TF of the LT5 glass decreased from 0.76 to 0.25 as the thickness increased from 1 to 5 cm. The equivalent atomic number (Zeq) of the glasses gradually increased with increasing photon energy above 0.1 MeV, with the maximum values observed at around 1 MeV. The buildup factors were determined to evaluate the accumulation of photon flux, and it was found that the maximum values for both can be seen at around 0.8 MeV. This research concluded that LT20 has the greatest potential in radiation shielding applications out of the investigated glasses due to the glass having the most desirable parameters.

The Way of Obtain C3H4O+ Fragments Laser-Induced by Cycloheptanone Ion Excited State

2014 ◽  
Vol 887-888 ◽  
pp. 931-934
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
Vibrational Frequencies ◽  
State Structure ◽  
The Way

Our theoretical study aims to the way of obtain C3H4O+ fragments laser-induced by Cycloheptanone ion (C7H12O+ ) excited state and gives out a result with proved and directed significance for the corresponding experiments. Using the CIS（Configuration Interaction with Single Substitute） method, calculated Cycloheptanone ion excited state structure and vibrational frequencies.

Role of (H2O)n (n = 2–3) Clusters on the HO2 + O3 Reaction: A Theoretical Study

2015 ◽  
Vol 120 (8) ◽  
pp. 1560-1568 ◽  
Author(s):  
Luís P. Viegas ◽  
António J. C. Varandas
Keyword(s):  
Theoretical Study

Theoretical study on the role of cooperative solvent molecules in the neutral hydrolysis of ketene

2010 ◽  
Vol 127 (5-6) ◽  
pp. 493-506 ◽  
Author(s):  
Xiao-Peng Wu ◽  
Xi-Guang Wei ◽  
Xiao-Ming Sun ◽  
Yi Ren ◽  
Ning-Bew Wong ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Solvent Molecules ◽  
Hydrolysis Of

Crystal and molecular structure of d,l-dethiobiotin. Role of sulfur in biotin stereochemistry

1976 ◽  
Vol 98 (16) ◽  
pp. 4983-4990 ◽  
Author(s):  
Cheng-San Chen ◽  
R. Parthasarathy ◽  
George T. DeTitta
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure

scholarly journals Electronic and Molecular Structure of High-Spin d4Complexes:  Experimental and Theoretical Study of the [Cr(D2O)6]2+Cation in Tutton's Salts [J. Am. Chem. Soc.2004,126, 16639−16652].

2005 ◽  
Vol 127 (10) ◽  
pp. 3642-3642 ◽  
Author(s):  
Christopher Dobe ◽  
Christopher Noble ◽  
Graham Carver ◽  
Philip L. W. Tregenna-Piggott ◽  
Garry J. McIntyre ◽  
...  
Keyword(s):  
Molecular Structure ◽  
High Spin ◽  
Theoretical Study ◽  
Tutton’S Salts
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