Ultrafast processes in energetic molecules (Record no. 432768)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 03504nam a22002417a 4500 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 241023b |||||||| |||| 00| 0 eng d |
| 041 ## - LANGUAGE CODE | |
| Language code of text/sound track or separate title | Eng. |
| 082 ## - DEWEY DECIMAL CLASSIFICATION NUMBER | |
| Classification number | 543.3 |
| Item number | GHO |
| 100 ## - MAIN ENTRY--PERSONAL NAME | |
| Personal name | Ghosh, Jayanta |
| 245 ## - TITLE STATEMENT | |
| Title | Ultrafast processes in energetic molecules |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. (IMPRINT) | |
| Place of publication, distribution, etc | Bangalore : |
| Name of publisher, distributor, etc | Indian Institute of Science, |
| Date of publication, distribution, etc | 2024. |
| 300 ## - PHYSICAL DESCRIPTION | |
| Extent | xxiv, 255p. : |
| Other physical details | col. ill. |
| Accompanying material | e-Thesis |
| Size of unit | 13.57Mb |
| 500 ## - GENERAL NOTE | |
| General note | Includes bibliographical references. |
| 502 ## - DISSERTATION NOTE | |
| Dissertation note | PhD;2024;Inorganic and Physical Chemistry. |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc | The thesis has been presented in two parts. In first part of the thesis, ultrafast relaxation dynamics of UV excitation induced chemistry via electronically excited states has been discussed. Taking one example from each functional group (nitro groups, such as -CNO2, -NNO2, and -ONO2), -N3 (azide group), -N=N- (diazo group), -N(O)=N- (azoxy group)) the nature of ultrafast relaxation dynamics of energetic molecules is discussed in separate chapter. The content of the thesis is presented in the following way. In chapter 2, detail theoretical background of ab initio multiple spawning (AIMS) has been presented. In chapter 3, comparison of ultrafast relaxation dynamics and mechanism of nitro-containing molecules, nitromethane (containing C–NO2 active moiety), dimethylnitramine (containing N–NO2 active moiety), and methyl nitrate (containing O–NO2 active moiety) from electronically excited state (S1) has been discussed using ab initio multiple spawning (AIMS) dynamics simulations. Comparison of relaxation dynamics of 1,2,4,5-tetrazine and 1,2,4,5-tetrazine-2,4-di-N-oxide has also been discussed. In chapter 4, ultrafast electronically nonadiabatic chemistry of methyl azide (CH3N3)8 as a model system of azide-based energetic plasticizer bis(1,3-diazido prop-2-yl)malonate has been explored by using AIMS simulation. In chapter 5, a comparison of two different internal conversion dynamics of azo and azoxy energetic moieties through the (S1/S0)CI conical intersection has been presented. In chapter 6, we have explored the role of dissociative (π,σ*) states of furazan and triazole energetic molecules in the ring opening mechanism. The second part of my thesis focuses on strong field ionization induced chemistry of energetic molecules. In chapter 7, As a generic consequence of the interaction of a strong laser field with molecules, high harmonic generation from the energetic molecule, nitromethane (CH3NO2) has been discussed. Observing HHG from energetic molecules has ultimately opened two new directions in the field of laser ignition chemistry. Experimentally observed HHG spectra have been compared with the theoretical simulated spectra using molecular electrostatic potential. In chapter 8, another direction which has opened as an initial step of strong field ionization of energetic molecules is attosecond charge migration between fuel oxidizer has been discussed. In this chapter attosecond chemical bonding and its consequences in the initial step of laser ignition chemistry has been discussed for ethylene-O2, benzene-O2, methanol-O2 van der Waals complexes. Finally, in chapter 9, general conclusions, unfinished works, and future directions has been presented. |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Ultrafast Relaxation Dynamics |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Nitro-containing Molecules |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | ab initio multiple spawning |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Energetic Molecules |
| 700 ## - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Advised by Bhattacharya, Atanu |
| 856 ## - ELECTRONIC LOCATION AND ACCESS | |
| Uniform Resource Identifier | https://etd.iisc.ac.in/handle/2005/6652 |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Koha item type | Thesis |
No items available.
