Quantum-Mechanical Prediction of the Averaged Structure, Anharmonic Vibrational Frequencies, and Intensities of the H2O···trans-HONO Complex and Comparison with the Experiment

2017 ◽  
Vol 121 (38) ◽  
pp. 7255-7260
Author(s):  
V. P. Bulychev ◽  
M. V. Buturlimova ◽  
K. G. Tokhadze
Keyword(s):  
Vibrational Frequencies ◽  
Quantum Mechanical ◽  
Mechanical Prediction

Quantum-Mechanical Prediction of Nanoscale Photovoltaics

2014 ◽  
Vol 5 (7) ◽  
pp. 1272-1277 ◽  
Author(s):  
Yu Zhang ◽  
LingYi Meng ◽  
ChiYung Yam ◽  
GuanHua Chen
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Prediction

Computational investigation of isomeric and conformeric structures of methyl iodoperoxide

2005 ◽  
Vol 83 (1) ◽  
pp. 9-15 ◽  
Author(s):  
Evangelos Drougas ◽  
Agnie M Kosmas
Keyword(s):  
Electronic Structure ◽  
Single Point ◽  
Transition States ◽  
Vibrational Frequencies ◽  
Basis Sets ◽  
Quantum Mechanical ◽  
Energy Structure ◽  
Computational Investigation ◽  
Electronic Structure Methods ◽  
Optimized Geometries

Quantum mechanical electronic structure methods are employed to investigate the isomeric and conformeric stuctures of methyl iodoperoxide. Optimized geometries and harmonic vibrational frequencies are calculated at the MP2 level of theory using two types of basis sets, the 6-311G(d,p) for all atoms and the 6-311G(d,p) combined with the LANL2DZ relativistic ECP procedure for iodine. Refinement of the energetics has been accomplished by performing single-point CCSD(T) calculations. Five isomers were determined in total among which iodomethyl hydroperoxide (ICH2OOH) is found to be the lowest energy structure. Conformational barriers and transition states that connect the isomeric forms have been characterized.Key words: methyl iodoperoxide, isomers, conformers.

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