Computation of the CO2-C2H2 and CO2-C2H4 Complexes potential energy surface via ab initio method

Darzi, M. and Yeganegi, N. S. and Shadman, M. (2008) Computation of the CO2-C2H2 and CO2-C2H4 Complexes potential energy surface via ab initio method. In: 11th Iranian Physical Chemistry Seminar-July 2008, July 2008, Ardabil, Iran.

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Abstract

The concept of intermolecular forces has been central to the molecular theory of matter since the work of van der Waals. As the theoretical investigations between molecules, ab initio quantum mechanical calculations offer a way to obtain intermolecular potentials of molecules [1]. Up to now, several intermolecular interaction of acetylene (C2H2) and ethylene (C2H4) have been proposed [2]. In the 1990 a minimum potential energy surface (PES) for CO2-C2H2 at the ab initio SCF/4- 31G,SCF/D95 , SCF/6-31G** level of theory has been investigated.[3]. Rovira et al. computed minimum energy structures, vibrational frequencies and hydrogen bond energies for H2O….C2H2, H2O….C2H4 on the basis of ab initio MP2/6-31** G(2d,2p) calculations [4]. In this work, the interaction energies for CO2-C2H2 have been calculated for various basis set and finally the extrapolation to complete basis set (CBS) limit was taken. Than the CBS energies have fitted to a theoretical based analytical function.

Item Type: Conference or Workshop Item (Paper)
Persian Title: Computation of the CO2-C2H2 and CO2-C2H4 Complexes potential energy surface via ab initio method
Persian Abstract: -
Subjects: Divisions > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Divisions: Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Subjects > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Date Deposited: 17 Jun 2019 05:30
Last Modified: 17 Jun 2019 05:30
URI: http://repository.uma.ac.ir/id/eprint/6815

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