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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
New potential energy surface and rovibrational spectra of Ar  HCl complex: An ab initio study
Type
JournalPaper
Keywords
Ab intio Ar  HCl Rovibrational spectra
Year
2016
Journal Computational and Theoretical Chemistry
DOI
Researchers Hamidreza Jouypazadeh ، Mohammad Solimannejad ، Hossein Farrokhpour

Abstract

Two new ab initio IPESs were calculated at the RCCSD(T) level of theory employing aug-cc-pVXZ-33211 (X = T and Q) basis set for Ar–HCl complex. Supermolecular approach was used to calculate the interaction energies considering counterpoise correction for the basis sets superposition error (BSSE). The calculated interaction energies were analytically fitted to an analytical potential model. Both fitted potentials show a global and local minimum related to the linear Ar  H–Cl and Ar  Cl–H configuration, respectively which agree with the developed empirical potentials reported in literature. The interaction second virial coefficients and the rotational–vibrational spectroscopic properties of Ar  HCl complex were obtained using the fitted potentials and compared with the available experimental data and the previous works in literature.