Determination of the Complete Polarizability Tensor of 1,3-Butadiene by Combination of Refractive Index and Light Scattering Measurements and Accurate Quantum Chemical ab Initio Calculations

1999 ◽  
Vol 103 (22) ◽  
pp. 4359-4367 ◽  
Author(s):  
George Maroulis ◽  
Constantine Makris ◽  
Uwe Hohm ◽  
Uwe Wachsmuth
Keyword(s):  
Refractive Index ◽  
Light Scattering ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Polarizability Tensor ◽  
Scattering Measurements

Simultaneous determination of size and refractive index of red blood cells by light scattering measurements

2006 ◽  
Vol 88 (8) ◽  
pp. 084101 ◽  
Author(s):  
N. Ghosh ◽  
P. Buddhiwant ◽  
A. Uppal ◽  
S. K. Majumder ◽  
H. S. Patel ◽  
...  
Keyword(s):  
Refractive Index ◽  
Light Scattering ◽  
Red Blood Cells ◽  
Simultaneous Determination ◽  
Blood Cells ◽  
Scattering Measurements

scholarly journals Geometric and Energetic Data from Ab Initio Calculations of Haloethene, Haloimine, Halomethylphosphine, Haloiminophosphine, Halodiazene, Halodiphosphene and Halocyclopropane

2019 ◽  
Author(s):  
Kridtin Chinsukserm ◽  
Wanutcha Lorpaiboon ◽  
Peerayar Teeraniramitr ◽  
Taweetham Limpanuparb
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Theoretical Data ◽  
Geometric Optimization ◽  
Basis Set ◽  
Halogenated Compounds ◽  
Wolfram Mathematica

<p>This article presents theoretical data on geometric and energetic features of halogenated compounds of cyclopropane (∆) and ethene (C=C), imine (C=N), methylphosphine (C=P), iminophosphine (N=P), diazene (N=N) and diphosphene (P=P). The data were obtained from <i>ab initio</i> geometric optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. Input structures were generated by shell scripts and run by Q-Chem quantum chemical package. The output files were processed to extract geometric and energetic information by Wolfram Mathematica.</p>

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