Word Files
Reference for Downloading Educational Files
  2. Chemical - Petrochemical Engineering
  3. Investigating the effect of the third species and calculating the second virial coefficient of F2 gas using the QCISD(T)aug-cc-pVTZ theoretical surface

Investigating the effect of the third species and calculating the second virial coefficient of F2 gas using the QCISD(T)aug-cc-pVTZ theoretical surface

Number of pages: 159 File Format: word File Code: 31832
Year: 2011 University Degree: Master's degree Category: Physics
Tags/Keywords: Calculation of the second virial coefficient - Computational chemistry - F2-F2 system - Fluorine gas - Intermolecular potential energy - IPS - Molecular mechanics - molecular orbital - pVTZ - Quantum computing
  • Part of the Content
  • Contents & Resources

  • Summary of Investigating the effect of the third species and calculating the second virial coefficient of F2 gas using the QCISD(T)aug-cc-pVTZ theoretical surface

    Dissertation

    To receive a Master's degree

    Physical Chemistry

    Abstract

    In this research, to evaluate the level of intermolecular potential energy (IPS) of the F2-F2 system, the second virial coefficient of fluorine gas was calculated. The IPSs were obtained using the QCISD(T) level of theory and the cc-pVTZ-aug basis set. Calculations were performed in the temperature range of 100 to 600 K using uncorrected and corrected potentials with the top-down (CP) correction method. In addition, the effect of the Boltzmann factor on the second virial coefficient was also investigated and it was observed that the values ??obtained by considering this factor are less different from the experimental values. The effect of the third body on the intermolecular potential, or in other words, the validity or invalidity of the pairwise additivity of the potentials in the F2-F2 system, was also studied. For this purpose, the third fluorine monomer approached the center of the F2-F2 system in the three main directions X, Y, Z and the interaxial directions XY, XZ, and YZ. QCISD(T) theoretical level was used as the highest theoretical level of calculations. All calculations were done using Gaussian09 and in Linux environment. It was observed that at a distance of 6 angstroms from the center of the F2-F2 system, the effect of the third species can be ignored.

    Introduction

    Computational chemistry, especially quantum mechanical calculations, is a new approach to known physical and chemical phenomena that can lead to a better understanding of the world around us. Today, with the increasing progress of computers, we are able to study various phenomena in very complex matrices such as biological systems and nanotechnology, and it is obvious that conducting such studies first of all requires a broad understanding of physical and chemical phenomena, the invention and innovation of new study methods and documented and targeted analysis. is being studied. Obviously, different logical structures can be attributed to a molecular system based on chemical-physical principles. The method of quantum computation helps us to obtain a set of the most stable structure by minimizing the potential energy function. In an optimized geometric structure, all geometric parameters of the molecule are available. Therefore, by having the coordinates of the atoms in such a structure, one can predict the electron density of the system (in the density subordination theory method) [1] or the electron wave function of the system (in the Hartree-Fock method [2]) using suitable quantum computing methods, and then various information such as NMR, NQR, energy parameters and so on. get the Finally, the most suitable structure can be chosen from the comparison of the calculated results with the experimental results. For example, one of the most important aspects in the study of the structure of biomolecules such as proteins and nucleic acids is the hydrogen bond, for which nuclear quadrupole resonance spectroscopy is one of the most powerful and accurate methods for their study. In a Hartree-Fock self-consistent field calculation, the goal is to find the antisymmetric product of one-electron functions that minimizes the energy integral. Since it is correct, therefore the HF-SCF calculation is based on the calculation. The term should not be interpreted as 100% correct. In a molecular orbital basis (SCF-MO) calculation, the single-electron spin-orbital is expanded by the antisymmetric product approximation and a limited and consequently incomplete basis set is used. In the density subordination method, the molecular wave function is not calculated, but the molecular electron probability density is calculated, and the molecular electron energy is calculated from It is obtained.

    In the molecular mechanics method [3], molecular Hamiltonian operator or wave function is not used. Instead, in this method, the molecule is viewed as a collection of atoms that are connected to each other through bonds, and molecular energy is expressed in terms of force constants related to bond stretching, bond bending, and twisting around bonds and other parameters [1].

    1-2) Computational chemistry methods

    The first calculations in computational chemistry were performed by Walter Hitler[4] and Fritz Landen[5] in 1927. Computational chemistry methods can be classified into two large categories called non-quantum mechanical methods such as molecular mechanical methods that follow the laws of classical mechanics and quantum mechanical methods[6]. Molecular dynamics uses the laws of classical physics to predict the structures and properties of molecules.

    There are various methods of molecular mechanics, each of which is characterized by a special force field. A force field includes the following components:

    A- A group of types of atoms determine the nature of an element in a special chemical environment. Different types of atoms show different characteristics and behavior towards an element, depending on its environment. For example, a carbon atom in a carbonyl group behaves differently than a carbon bonded to three hydrogens. The type of atom depends on the hybridization, the charge and the types of atoms attached to it.

    B- A set of equations determine how the potential energy of a molecule changes with the position of its constituent atoms.

    C- One or more parameters, which determine the equations and types of atoms. relate to experimental data. The parameters defined as force constants are quantities used in equations to relate atomic properties to energy and structural data such as bond lengths and angle sizes.

    Molecular mechanics calculations do not explicitly discuss the electrons of a molecular system. Instead, they perform calculations related to internuclear interactions. In these calculations, electron effects are included to some extent in the force fields.

    This approximation makes molecular mechanics calculations cheaper and enables its use for many large systems.

    Of course, this method also has several limitations, the most important of which are:

    Each force field only It provides good results for a limited group of molecules, and none of them can usually be used for all molecules.

    Since this method ignores the connection between the structure or the interaction of a molecule with its electronic structure, it cannot be used in cases such as bond breaking, electron charge transfer, or photochemical processes [2].

    Abstract

    In this project, the second virial coefficient of the fluorine gas was calculated to give a first, simple test of the quality of the fitted QCISD ab initio points were fitted. It was obtained in the range of 100 to 600 kelvin. Intermolecular potential energy surface (IPS) of the F2-F2 system was performed by QCISD method and with aug-cc-pVTZ basis set by Darvah. Comparison of the values ??of the second virial coefficient calculated based on the corrected and uncorrected potentials with available experimental data reported by Dymond and Smith showed that the counterpoise correction method for ab initio calculation of IPS is necessary. It has seen that the value of the second virial coefficient with consideration Boltzmann's statistical weight is closer to experimental data

  • Contents & References of Investigating the effect of the third species and calculating the second virial coefficient of F2 gas using the QCISD(T)aug-cc-pVTZ theoretical surface

    List:

    Chapter One: Overview of Theoretical Computing Methods 1

    1-1) Introduction 2

    1-2) Computational Chemistry Methods. 3

    1-2-1) Molecular mechanics methods. 3

    1-2-2) Quantum mechanics methods. 5

    1-2-2-1) Basic methods. 5

    1-2-2-1-1) Born-Oppenheimer approximation 9

    1-2-3) Gaussian methods. 10

    1-2-4) Vardashi methods. 12

    1-2-4-1) open and closed shell systems. 12

    1-3) Hartree-Fack theory. 13

    1-3-1) Schr?dinger equation 15

    1-4) Basic set. 16

    1-4-1) Minimum basic sets. 20

    1-4-2) Split valence basis sets. 21

    1-4-3) Polarized basis sets 21

    1-4-4) Correlation-compatible sets 22

    1-4-6) Basic set truncation error. 22

    1-4-7) superposition error of the base set. 23

    1-5) electron correlation. 24

    1-5-1) Configuration interaction method. 25

    1-5-1-1) Full configuration interaction method. 25

    1-5-1-2) Configuration interaction method with single excitation (CIS) 26

    1-5-1-3) Configuration interaction method with single and double excitation (CISD) 26

    1-5-1-4) Square configuration interaction method. 27

    1-5-1-5) 2nd order configuration interaction method, with single and double substitution (QCISD) 27

    1-5-2) Paired cluster method 28

    1-6) Muller-Plest perturbation theory. 28

    1-7) Program structure. 30

    1-8) density subordination theory. 31

    1-9) intermolecular potentials. 33

    1-9-1) Long range interaction potential. 34

    1-9-2) short-range interaction potential 35

    1-10) second virial coefficient. 35

    1-10-1) The origin of the virial state equation. 37

    1-10-3) Examining the virial state equation through statistical mechanics. 42

    1-10-4) Classical description of the second virial coefficient. 45

    1-11) Multiparticle interactions and the effect of the third species. 48

    1-12) Information about fluorine 54

    1-12-1) History of fluorine 55

    1-12-2) Applications of fluorine 55

    1-12-3) Physical properties of fluorine 65

    1-12-4) Chemical properties of fluorine 58

    1-12-5) Fluorine compounds 58

    1-12-6) The effect of fluorine on humans, nutrition and health. 58

    1-12-7) How fluorine works in the body. 60

    1-12-8) food sources of fluorine 61

    1-12-9) effects of fluorine on the environment. 62

    Chapter Two: Calculation of the second virial coefficient of fluorine gas using the QCISD(T)/Aug-cc-pVTZ method. 63

    2-1) Introduction 64

    2-2) Computing history of the second virial coefficient. 66

    2-3) calculation method of second virial coefficient for gas molecule F2 75

    2-4) conclusion. 96

    Chapter 3: Investigating the effect of the third species of the F2-F2 system with the aug-cc-pVTZ basis set at the QCISD(T) theoretical level 99

    3-1) Introduction 100

    3-2) History. 102

    3-3) Investigating the effect of the third species on the intermolecular potential of F2-F2 system 113

    3-4) Conclusion. 129 References 13 Source: [1] Levine, Quantum Chemistry, Fifth Edition, Prentice-Hall. 2000.

    [2] Bessac. F., Alary. F., Carissan, Y., Heully, J. L, Daudey, J. P., Theochem. 2003, 632, 43.

    [3] Pople, J. A., Head-Gordon, M., Raghavachari, K., J. Chem. Phys. 1987, 87, 5968.

    [4] Chen, T. C., J. Chem. Phys. 1955, 23, 2200.

    [5] Allen, L. C., Karo, A. M., Revs. Mod. Phys. 1960, 32, 275.

    [6] Hehre, W.J., Radom, L., Schleyer. P.v.R., Pople, J.A., Ab Initio Molecular Orbital Theory, Wily, New York, 1986.

    [7] Jensen, F. Introduction to Computational Molecular Spectroscopy, John Wiley, England, 1999.

    [8] Levin, Ira, N., Quantum Chemistry, Second Edition, Sahand University of Technology, 1372.

    [9] Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1999, 110, 4703.

    [10] Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221.

    [11] Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063. [12] Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1998, 109,

    [13] Curtiss, L. A.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1993, 98, 1293.

    [14] Pakiari, A.H., Mohajeri, A., Theochem. 2004, 684, 15.

     

    [15] Foresman, J. B., Frisch, A., Exploring Chemistry with Electronic Structure Methods: Second Edition, Gaussian, Pittsburgh PA, USA.1996.

     [16] www.encyclopedia.airliquide.com

    [17] www.enviromentalChemistry.com

    [18] Dunning, T. H., J. Chem. Phys., 1989, 90, 1007.

    [19] http://daneshnameh.roshd.ir

    [20] Woon, D. E., Dunning, T. H., J. Chem. Phys., 1993, 98, 1358.

    [21] Wilson, A. K., Woon D. E., Peterson, K. A., J. Chem. Phys., 1999, 110, 7667.

    [22] http//tryo. Chem. wsu. Edu / kipeters/ pages/ccbsis.html.

    [23] Burcl, R., Piecuch, P., Spirko, V., Bludsky, O., Theochem. 2002, 591, 151. [24] Boys, S. F., Bernardi, F., Mol. Phys., 1970, 19, 553.

    [25] Maguet, F.F., Robinson, G.W., J. Chem. Phys., 1995, 102, 3648.

    [26] http://en. Wikipedia.org/Wiki/Basis_Set_Superposition_error.

    [27] Bartlett, R. J.; Watts, J.D.; Kucharski, S. A.; Noga. J. Chem. Phys., 1990, 165, 513-522.

    [28] Ragha Vachari, K.; Pople, J. A.; Replogle, E. S.; Head-Gordon, M. J. Phys. Chem., 1990, 94, 5579-5586.

    [29] Janssen, C. L., Nielsen, I. M. B., J. Chem. Phys. Lett. 1998, 290, 423.

    [30] Eskandari Nasrabad, A., Ab initio Calculation of Potential Surfaces, Ph.D. thesis, University of Waterloo, 2005. [31] Eyring, H.; J. Chem. Phys., 1935, 3, 107.

    [32] Atkins, P. W.; Friedman, R. S. Molecular Quantum Mechanics, Oxford, New York, 1997.

    [33] Lee, C., Yang W., and Parr, R. G. Physical Rev. B., 1998, 36(2) 785- 789.

    [34] http//:nano.ir/paper.php?PaperCode=242

    [35] Albu, T. V., Truhlar, D. G., J.Chem. Rev. 2007, 107, 5101. [36] Hratchian, H. P., Schlegel, H. B., Theory and Applications of Computational Chemistry, 2005. [37] Levine, I.N., Physical Chemistry, Fourth Edition McGraw-Hill, International Edition, 1995. [38] Wilson, S., Bernath, P.F., Mcweeny, r., Handbook of Molecular Physics and Quantum Chemistry.2003, 1.

    [39] Mcquarri, d.a., Statistical Thermodynamics.1973.

    [40] www.webelements.com

     [41] http;//fa.wikipedia.org

    [42] www.lenntech.com

    ]43 [Atkins, Peter William, Physical Chemistry, 6th edition, 1381.

    [44] Eslami, H., Mozafari, F., Int., J.Therm.Sci. 2001, 40, 999.

    [45] Eslami, H., Sharafi, Z., Boushehri, A., Int. J. Therm. Sci. 2003, 42,295.

    [46] Wang, W.F., J. Chem.Phys. 2003, 288, 23.

    [47] Wang, W.F., J. Quant. Spect. Radiat. Transfer. 2003, 76, 23.

    [48] Elias, E., Hoang, N., Sommer, J., Schram, B., Busenger, Ber. J. Phys Chem. 1986, 90, 2342.

    [49] Glowka, S., Fluid Phase Equilibria. 1992, 78, 285.

    [50] Ferrero, J.C., Bustos Marun, R.A., Coronado, E.A., Chem. Phys. Lett. 2005, 405, 203.

    [51] www.Kea. Princeton. edu/ppe/pratar/b2.html

    [52] Galassi, G., J. Tildesley. 1994, 13, 11. [p>

    ]53 [Noorbala, M., Ph.D. thesis in physical chemistry, determination of F2-F2 intermolecular interaction potential and calculation of the second varial coefficient for fluorine gas, Isfahan University, 1382

    [54] Abbaspour, M., Goharshadi, E.K., Emampoure, J.S. J. Chem.Phys.2006, 32, 620. [p>

    ]55 [Nouri, B., Master thesis in physical chemistry, calculating the second virial coefficient of F2 gas and investigating the effect of the third species for the F2-F2 system using the MP2/aug-cc-pVTZ method, Yazd University, 2015.

    ]56 [Rezaei, H., Master thesis in physical chemistry, investigating the effects of correlation-compatible sets on interaction Intermolecular system F2-F2, 1384.

    [57] Akyl S. Tulegenov, Richard J. Wheatley, Matthew P. Hodges, and Allan H. Harvey, J. Chem. Phys. 2007, 126, 4305.

    [58] Robert Hellmann, Eckard Bich, and Eckhard Vogel J. Chem. Phys. 2008, 128, 214303.

    [59] Richard J.

Investigating the effect of the third species and calculating the second virial coefficient of F2 gas using the QCISD(T)aug-cc-pVTZ theoretical surface
How To Access The File
Related Contents:
Number of pages: 113 Category: Chemical - Petrochemical Engineering

Master's thesis in the field of inorganic chemistry Abstract In this thesis, we investigate the anticancer diamine ruthenium complexes by computational chemistry, which examines the following: energy analysis, which examines the absolute energy value, dipole moment, isotropic and anisotropic polarizability of the complex. 2- The analysis of the frontal orbitals, the energy of ...

Number of pages: 95 Category: Chemical - Petrochemical Engineering

Master of Chemistry (Chemistry-Physics) Abstract In the present work, the theory of stable structures, bond energies and interactions in H2SO4...HNO...(H2O)n clusters (n = 0-2) were studied at the MP2/aug-cc-pVDZ computational level. The presence of one and two H2O molecules strengthens the interaction between HNO and H2SO4 molecules, and this indicates the positive role of H2O ...

Number of pages: 80 Category: Chemical - Petrochemical Engineering

Thesis for obtaining a master's degree in the field: Chemistry, specialization: Analytical Chemistry, Abstract In recent years, the use of nanotubes as nanocarriers for drug delivery has been researched. In this research, carbon nanotubes CNT(5-5), CNT(0-6), BNNT(0-6) and BNNT(5-5) doped with Ga have been used. First, the nanotubes were drawn using Gauss View and Nanotube ...

Number of pages: 103 Category: Chemical - Petrochemical Engineering

Master's thesis in the field of mining chemistry Abstract: In this study, the effect of amide substitution on the surface of graphene oxide was studied. Two amines were chosen to change the contact surface and absorption rate. of a linear diamine such as ethylenediamine[1] and cyclic amine 6-aminouracil[2] with two different characteristics were evaluated. After the synthesis ...

Number of pages: 127 Category: Chemical - Petrochemical Engineering

Dissertation for receiving the master's degree ""MSc"" specialization: applied chemistry Farsi abstract of the thesis or dissertation (including: summary of objectives, implementation methods and results obtained in maximum 10 lines): The possibility of manipulating matter at the nano level was first proposed in written form by Richard Feynman. During his conference called ...

Number of pages: 101 Category: Chemical - Petrochemical Engineering

(M.SC) Dissertation to receive a master's degree, specialization: organic, abstract of the thesis (including summary, objectives, implementation methods and obtained results): Computational chemistry using computer software is a powerful tool in the design of molecules with special properties. Computational chemistry is a general and general term that includes a wide range of ...

Number of pages: 136 Category: Facilities - Mechanics

Chapter 1 1-1-Introduction: Common fluids such as water, oils and ethylene glycol, which are usually used as heat transfer media, have a limited ability in terms of thermal properties, which is the first obstacle to compress and increase the efficiency of heat exchangers. One of the ways to improve heat transfer is to add particles to the fluid. This method is used for fluids ...

Number of pages: 60 Category: Chemical - Petrochemical Engineering

Master's Thesis / Inorganic Chemistry Abstract Considering the application of nonlinear optical properties (NLO) in technologies such as lasers, remote communication, photovoltaic cells, information processing and holography and the mineral diversity of these materials, we started a research in this field and focused on borazine-containing dyes. Our main goal in this research is ...

Number of pages: 124 Category: Chemical - Petrochemical Engineering

Thesis for obtaining a master's degree in the field: Chemistry, with a focus on preface. Computational chemistry is a new approach to known and familiar physical and chemical phenomena that can lead to a better understanding of the world around us. Today, with the increasing progress of computers, we are able to study various phenomena in very complex matrices such as biological ...

Number of pages: 121 Category: Chemical - Petrochemical Engineering

Dissertation for receiving a master's degree in chemical engineering, advanced orientation. Abstract The limitation of heat transfer fluids in various industries due to their poor thermal conductivity has caused the improvement of the heat transfer of working fluids to be considered as a new method of advanced heat transfer. So that the idea of ??dispersing solid particles in ...