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Mohammad Solimannejad

Mohammad Solimannejad

Academic rank: Professor
ORCID: https://orcid.org/0000-0003-0617-8689
Education: PhD.
ScopusId: 6701740031
Faculty: Science
Address: Arak University
Phone:

Research

Title
Microsolvation of CHþ in helium: An ab initio study
Type
JournalPaper
Keywords
Microsolvation; CHþ; He; ab initio; EDA.
Year
2016
Journal Journal of Theoretical and Computational Chemistry
DOI
Researchers Mohammad Solimannejad ، Behnia Sadat Mirhoseini ، MD Esrafili

Abstract

In the present study, microsolvation and interaction of the CHþ cation with Hen¼111 clusters are investigated by means of ab initio calculations at MP2/aug-cc-pVTZ and QCISD/aug-ccpVTZ levels. Stabilization energies of the studied complexes including basis set superposition error (BSSE) and zero point energy (ZPE) corrections are in the range of 1:8 kJ/mol and 11:6 kJ/mol. A good linear correlation is found between the stabilization energy and stretching frequency shift () in the studied complexes. According to energy decomposition analysis, it is found that polarization e®ects are the major source of the attraction in these complexes.