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A Theoretical Study of the Vibrational Energy Redistribution in the Chemically Activated CH3OOH Complex

Name: A Theoretical Study of the Vibrational Energy Redistribution in the Chemically Activated CH3OOH Complex
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تعداد37صفحه در فایل word

M.Sc.Thesis In Physical Chemistry

A Theoretical Study of the Vibrational Energy Redistribution in the Chemically Activated CH₃OOH Complex

In this study‚ we investigated the intramolecular vibrational redistribution ^″IVR^″for the chemically activated CH₃OOH that is formed in associative reaction ″CH₃O + OH″.

We use VENUS96 program that is a dynamics program to study the energy distribution from the newly formed O-O bond to the other bonds in CH₃O-OH and also to study the coupling between the other vibratinal modes like C-H bonds.

The excitation energy flows irreversibility out of O-O stretch that usually spread to C-O bonds. The most of energy spread in CO bond and its amplitude is greater at the higher levels. Also we noticed the vibrational energy exchange between three C-H bonds. Our results showed the coupling between stretching modes with bending modes.

دسته: زبان شناسی, علوم انسانی برچسب: A Theoretical Study of the Vibrational Energy Redistribution in the Chemically Activated CH3OOH Complex

توضیحات

Chapter 1: Introduction………………………………………………………………..5

1-1-The role of computer calculations…………………………………………….6

A Theoretical Study of the Vibrational Energy Redistribution in the Chemically Activated CH3OOH Complex

تعداد37صفحه در فایل word

M.Sc.Thesis In Physical Chemistry

A Theoretical Study of the Vibrational Energy Redistribution in the Chemically Activated CH₃OOH Complex

In this study‚ we investigated the intramolecular vibrational redistribution ^″IVR^″for the chemically activated CH₃OOH that is formed in associative reaction ″CH₃O + OH″.

We use VENUS96 program that is a dynamics program to study the energy distribution from the newly formed O-O bond to the other bonds in CH₃O-OH and also to study the coupling between the other vibratinal modes like C-H bonds.

PAGE

Chapter 1: Introduction………………………………………………………………..5

1-1-The role of computer calculations…………………………………………….6

1-1-1-Theoretical and exprimental simulation………………………………….7

1-2-What is molecular dynamics?…………………………………………………..8

1-3-Quasiclassical trajectory method………………………………………………8

1-4-An introduction to VENUS program…………………………………………9

1-5-Molecular energy levels ………………………………………………………….10

1-6-Intramolecular vibratinol redistribution……………………………………..12

Chapter 2: Literature Review……………………………………………………….15

Chapter 3: Method………………………………………………………………………17

3-1-Ab initio method……………………………………………………………………..18

3-2-Degree of vibrational freedom …………………………………………………18

3-3-The vibrating object………………………………………………………………….18

3-4- Average vibrational energy……………………………………………………….19

Chapter 4: Results and Discussion………………………………………………..23

Tables …………………………………………………………………………………………..23

Figures…………………………………………………………………………………………..26

References……………………………………………………………………………………..34

A Theoretical Study of the Vibrational Energy Redistribution in the Chemically Activated CH3OOH Complex

تعداد37صفحه در فایل word

M.Sc.Thesis In Physical Chemistry

A Theoretical Study of the Vibrational Energy Redistribution in the Chemically Activated CH3OOH Complex

In this study‚ we investigated the intramolecular vibrational redistribution ″IVR″ for the chemically activated CH3OOH that is formed in associative reaction ″CH3O + OH″.

We use VENUS96 program that is a dynamics program to study the energy distribution from the newly formed O-O bond to the other bonds in CH3O-OH and also to study the coupling between the other vibratinal modes like C-H bonds.

PAGE

Chapter 1: Introduction………………………………………………………………..5

1-1-The role of computer calculations…………………………………………….6

1-1-1-Theoretical and exprimental simulation………………………………….7

1-2-What is molecular dynamics?…………………………………………………..8

1-3-Quasiclassical trajectory method………………………………………………8

1-4-An introduction to VENUS program…………………………………………9

1-5-Molecular energy levels ………………………………………………………….10

1-6-Intramolecular vibratinol redistribution……………………………………..12

Chapter 2: Literature Review……………………………………………………….15

Chapter 3: Method………………………………………………………………………17

3-1-Ab initio method……………………………………………………………………..18

3-2-Degree of vibrational freedom …………………………………………………18

3-3-The vibrating object………………………………………………………………….18

3-4- Average vibrational energy……………………………………………………….19

Chapter 4: Results and Discussion………………………………………………..23

Tables …………………………………………………………………………………………..23

Figures…………………………………………………………………………………………..26

References……………………………………………………………………………………..34

محصولات مرتبط

پرسشنامه استاندارد باورهای غیر منطقی جونز (1969) 40 سوالی

پرسشنامه سرسختي روان شناختي لانگ و گولت

پرسشنامه استاندارد اضطراب امتحان ساراسون نسخه 37 سوالی

A Theoretical Study of the Vibrational Energy Redistribution in the Chemically Activated CH₃OOH Complex

In this study‚ we investigated the intramolecular vibrational redistribution ^″IVR^″for the chemically activated CH₃OOH that is formed in associative reaction ″CH₃O + OH″.

We use VENUS96 program that is a dynamics program to study the energy distribution from the newly formed O-O bond to the other bonds in CH₃O-OH and also to study the coupling between the other vibratinal modes like C-H bonds.