9327

683 دكتري

دكتري

شيمي فيزيك-شيمي فيزيك

اصفهان: دانشگاه صنعتي اصفهان، دانشكده شيمي

1393

شانزده،141ص.:مصور،جدول،نمودار

ص.ع.به فارسي و انگليسي

حسين فرخ پور

محمود تبريزچي

بيژ‍ن نجفي، عزت كشاورزي، افشان مهاجري

شيمي

ID683 دكتري

142 Ab initio studies of van der Waals interactions potential energy surfaces of CS2 with rare gases Ar Ne and He Electronic ground and excited states the effect of Ar CS2 van der Waals interactions on the absorption and emission spectra of CS2 Manijeh Tozihi m tozihi@ch iut ac ir 2014 Department of Chemistry Isfahan University of Technology 84156 83111 Isfahan IranSupervisor Hossein farrokhpour E mail h farrokh@cc iut ac irSupervisor Mahmoud TabrizchiDepartment Graduate Coordinator Alireza Najafi Department of Chemistry Isfahan University of Technology Isfahan 84156 83111 IranAbstractIn this work the potential energy surfaces PES of the He CS2 Ar CS2 and Ar CS2 were calculated atCCSD T level of theory using the aug cc pVDZ basis set augmented with a set of midbond functions 3s3p2d1f1g The calculated PESs were fitted to an analytic expression The interaction second virialcoefficients B12 were obtained using the calculated potential energy surface The sixteen lowest potentialenergy surfaces of the electronically excited Ar CS2 complex were calculated in the singlet state using EOM CCSD T method and mentioned basis set The interaction PESs with the visible well depth for all of theconfigurations are globally fitted to an analytic function It was found that some forbidden electronictransitions in the CS2 monomer become possible due to the presence of the Ar atom The excited stateintermolecular potential energy surface of the Ar CS2 V1B2 complex was evaluated usingt EOM CCSDlevel of the theory and the same basis set After fitting the interaction energies to analytical functions theemission spectra of the Ar CS2 V1B2 complex related to the different stationary points on the potentialenergy surface were calculated Keywords potential energy surfaces van der Waals complex Ar CS2 Ne CS2 He CS2 electronicexcited states absorption and emission of the Ar CS2Introduction The potential energy surfaces PESs of van der Waals vdW complexes are veryimportant to study both intermolecular interactions and molecular dynamics in ground andexcited electronic states The electronic spectroscopy of the weakly bond complexesprimarily needs to obtain accurate intermolecular potential of the ground and electronicallyexcited states of the systems We have started computational research of the X CS2 X He Ne Ar vdW complex That weakly bond X CS2 system selected for studies is no accident Because of the properties of CS2 its gas phase study and its interaction with othercomponents in the atmosphere are very important Moazzen Ahmadi et al 1 haverecorded the first infrared spectra of rare gas carbon disulfide complexes including He CS2 Ne CS2 and Ar CS2 in the region of the CS2 3 fundamental band 1535 cm 1 usinga tunable diode laser to probe a pulsed supersonic expansion from a slit jet nozzle Furthermore the effect of perturbed masses He Ne Ar and Kr on the collisionalbroadening coefficients of lines in the 3 band of CS2 molecule have been investigated

حسين فرخ پور

محمود تبريزچي

بيژ‍ن نجفي، عزت كشاورزي، افشان مهاجري