Ab initio calculation of atomic contributions to the magnetic susceptibility by continuous transformation of the origin of the current density in HF, H2O, NH3, and CH4 molecules

1999 ◽  
Vol 110 (22) ◽  
pp. 10706-10714 ◽  
Author(s):  
M. B. Ferraro ◽  
M. C. Caputo
Keyword(s):  
Magnetic Susceptibility ◽  
Ab Initio ◽  
Current Density ◽  
Ab Initio Calculation ◽  
Continuous Transformation

An ab initio study on the magnetic susceptibility and magnetically induced current density distribution of the bicyclo[3.2.1]octa-3,6-dien-2-yl anion

1999 ◽  
Vol 77 (5-6) ◽  
pp. 752-759 ◽  
Author(s):  
Nick Henry Werstiuk ◽  
Jiangong Ma
Keyword(s):  
Magnetic Susceptibility ◽  
Ab Initio ◽  
Current Density ◽  
Vector Current ◽  
Current Density Distribution ◽  
Induced Current ◽  
Density Distributions ◽  
Density Maps ◽  
Atomic Surface ◽  
Usual Representation

The molecular susceptibility and the atomic contributions including the basin and surface components calculated at the RHF/6-31+G(d)//6-31+G(d) level of theory along with vector current densities obtained at the 6-31++G(d,p)//6-31+G(d) and 6-31+G(d)//6-31+G(d) levels are reported for benzene (1) and correlated - the agreement is excellent - with the results obtained by Keith and Bader with the 6-311++G(2d,2p) basis. This validates our similar studies on the bicyclo[3.2.1]octa-3,6-dien-2-yl anion (2) - initially considered to be a bishomoaromatic species - its parent hydrocarbon bicyclo[3.2.1]octa-2,5-diene (3), the bicyclo[3.2.1]oct-3-ene-2-yl anion (4), and 5, the lithium complex of 2. While a magnetic susceptibility exhalation is found in going from 4 to 2, the increase in atomic surface contribution to Δχ arises predominately (42.6%) from the ethenyl bridge carbons C6 and C7, with C2 + C4 and C3 exhibiting substantially smaller increases (27.4 and 8.3%, respectively). This result, in conjunction with the nature of the vector current density maps of 2 and 4, provides further evidence that 2 does not possess a ring current as depicted in 2-bh, the usual representation of "bishomoaromatic" 2.Key words: ab initio calculations, IGAIM, CSGT, magnetic susceptibility, induced current density distributions, bicyclo[3.2.1]octa-3,6-dien-2-yl anion.

AB INITIO CALCULATION OF NH3 SPECTRUM

2016 ◽  
Author(s):  
Oleg Polyansky ◽  
Nikolay Zobov ◽  
Andrey Yachmenev ◽  
Sergei Yurchenko ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation

Atomic and Electronic Structure of Boron-Doped Diamond Grain Boundaries Studied by Arhvtem and ab-Initio Calculation

2003 ◽  
Vol 764 ◽  
Author(s):  
Hiroyuki Togawa ◽  
Hideki Ichinose
Keyword(s):  
Ab Initio ◽  
Grain Boundaries ◽  
Ab Initio Calculation ◽  
Structure Model ◽  
Boron Doped Diamond ◽  
Boron Doped ◽  
Transmission Electron ◽  
Diamond Grain ◽  
Electron Energy Loss ◽  
Atomic And Electronic Structure

AbstractAtomic resolution high-voltage transmission electron microscopy and electron energy loss spectroscopy were performed on grain boundaries of boron-doped diamond, cooperated with the ab-initio calculation. Segregated boron in the {112}∑3 boundary was caught by the EELS spectra. The change in atomic structure of the segregated boundary was successfully observed from the image by ARHVTEM. Based on the ARHVTEM image, a segregted structure model was proposed.

scholarly journals Ab Initio Calculation of Surface Thermochemistry for Popular Solid Transition Metal-Based Species

ACS Omega ◽  
2021 ◽  
Author(s):  
Muhammad Fahad Arshad ◽  
Ling-Nan Wu ◽  
Achraf El Kasmi ◽  
Wu Qin ◽  
Zhen-Yu Tian
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Ab Initio Calculation
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