General procedure for solving the open-shell SCF secular equations

1976 ◽  
Vol 42 (2) ◽  
pp. 193-198 ◽  
Author(s):  
Josip Hendeković
2020 ◽  
Author(s):  
Marta L. Vidal ◽  
Michael Epshtein ◽  
Valeriu Scutelnic ◽  
Zheyue Yang ◽  
Tian Xue ◽  
...  

We report a theoretical investigation and elucidation of the x-ray absorption spectra of neutral benzene and of the benzene cation. The generation of the cation by multiphoton ultraviolet (UV) ionization as well as the measurement of<br>the carbon K-edge spectra of both species using a table-top high-harmonic generation (HHG) source are described in the companion experimental paper [M. Epshtein et al., J. Phys.<br>Chem. A., submitted. Available on ChemRxiv]. We show that the 1sC -> pi transition serves as a sensitive signature of the transient cation formation, as it occurs outside of the spectral window of the parent neutral species. Moreover, the presence<br>of the unpaired (spectator) electron in the pi-subshell of the cation and the high symmetry of the system result in significant differences relative to neutral benzene in the spectral features associated with the 1sC ->pi* transitions. High-level calculations using equation-of-motion coupled-cluster theory provide the interpretation of the experimental spectra and insight into the electronic structure of benzene and its cation.<br>The prominent split structure of the 1sC -> pi* band of the cation is attributed to the interplay between the coupling of the core -> pi* excitation with the unpaired electron<br>in the pi-subshell and the Jahn-Teller distortion. The calculations attribute most of<br>the splitting (~1-1.2 eV) to the spin coupling, which is visible already at the Franck-Condon structure, and estimate the additional splitting due to structural relaxation to<br>be around ~0.1-0.2 eV. These results suggest that x-ray absorption with increased resolution might be able to disentangle electronic and structural aspects of the Jahn-Teller<br>effect in benzene cation.<br>


2020 ◽  
Author(s):  
Lucas A. Freeman ◽  
Akachukwu D. Obi ◽  
Haleigh R. Machost ◽  
Andrew Molino ◽  
Asa W. Nichols ◽  
...  

The reduction of the relatively inert carbon–oxygen bonds of CO<sub>2</sub> to access useful CO<sub>2</sub>-derived organic products is one of the most important fundamental challenges in synthetic chemistry. Facilitating this bond-cleavage using earth-abundant, non-toxic main group elements (MGEs) is especially arduous because of the difficulty in achieving strong inner-sphere interactions between CO<sub>2</sub> and the MGE. Herein we report the first successful chemical reduction of CO<sub>2</sub> at room temperature by alkali metals, promoted by a cyclic(alkyl)(amino) carbene (CAAC). One-electron reduction of CAAC-CO<sub>2</sub> adduct (<b>1</b>) with lithium, sodium or potassium metal yields stable monoanionic radicals clusters [M(CAAC–CO<sub>2</sub>)]<sub>n</sub>(M = Li, Na, K, <b> 2</b>-<b>4</b>) and two-electron alkali metal reduction affords open-shell, dianionic clusters of the general formula [M<sub>2</sub>(CAAC–CO<sub>2</sub>)]<sub>n </sub>(<b>5</b>-<b>8</b>). It is notable that these crystalline clusters of reduced CO<sub>2</sub> may also be isolated via the “one-pot” reaction of free CO<sub>2</sub> with free CAAC followed by the addition of alkali metals – a reductive process which does not occur in the absence of carbene. Each of the products <b>2</b>-<b>8</b> were investigated using a combination of experimental and theoretical methods.<br>


2020 ◽  
Vol 10 ◽  
pp. 70-77
Author(s):  
I. I. Tolmacheva ◽  

This article analyzes the issues related to the effect of the principle of oral civil (administrative) proceedings in simplified civil (administrative) proceedings, taking into account that scientific articles Express the opinion that the principles of civil procedure are not fully applied in simplified proceedings. The author proposes to pay attention to the effect of this principle both in the General procedure for consideration of civil cases by the court, and in the simplified procedure (procedure); to identify trends in its development in the real conditions of the Russian civil process, regardless of the procedure for consideration of civil cases.


2017 ◽  
Vol 919 (1) ◽  
pp. 48-51
Author(s):  
N.H. Javadov ◽  
R.A. Eminov ◽  
N.Ya. Ismailov

The matters of optimum forecasting atmospheric temperature using GPS radio occultation measurements are considered. The analysis of the available data regarding to the comparison of temperature measurements using radio occultation method and radiosondes was made. As a result it was concluded that the mean value of those results’ difference and also the mean quadratic deviation of these difference increases in common by increase of the forecasting time. In order to prevent surplus loading of telemetry channels and broadcasting inaccurate forecast values via them the optimization of general procedure of radio occultation temperature measurements are carried out using fine functions method. For optimization the concurrent parameters, changing on antiphase order are determined. It is found out that utilization of fine function method taking into account the applied optimization criterion and some limitation conditions make it possible to optimize the whole procedure of forecasting atmospheric temperature using the GPS radio occultation measurements.


2000 ◽  
Vol 89 (1) ◽  
pp. 4
Author(s):  
A. N. Khoperskiı̆
Keyword(s):  

1973 ◽  
Vol 38 (10) ◽  
pp. 3067-3073 ◽  
Author(s):  
P. Čársky ◽  
M. Macháček ◽  
R. Zahradník
Keyword(s):  

1974 ◽  
Vol 39 (3) ◽  
pp. 812-820 ◽  
Author(s):  
R. Stösser ◽  
P. Janietz ◽  
J. Sauer ◽  
C. Jung
Keyword(s):  

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