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Quantum and mixed quantum-classical ...

Wang, Mingliang.

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Quantum and mixed quantum-classical dynamics studies of chemical reactions and biological system.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Quantum and mixed quantum-classical dynamics studies of chemical reactions and biological system./
作者:	Wang, Mingliang.
面頁冊數:	135 p.
附註:	Source: Dissertation Abstracts International, Volume: 64-05, Section: B, page: 2208.
Contained By:	Dissertation Abstracts International64-05B.
標題:	Chemistry, Physical. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3089353
ISBN:	0496370863

Quantum and mixed quantum-classical dynamics studies of chemical reactions and biological system.
Wang, Mingliang.

Quantum and mixed quantum-classical dynamics studies of chemical reactions and biological system. - 135 p.

Source: Dissertation Abstracts International, Volume: 64-05, Section: B, page: 2208.

Thesis (Ph.D.)--New York University, 2003.

In recent years, there is dramatic progress in doing quantum reaction dynamics for small system particularly for three-atom and four-atom systems. For general polyatomic systems with more than four atoms, reduced dimensional methods have been widely used. In most cases, a group of atoms are treated as one pseudo-atom, therefore methods are classified as three-atom or four-atom system. The biggest shortcoming in the above pseudo-atom models, the stereo geometry information of polyatomic molecule is lost. Considering this disadvantage, semi-rigid vibrating rotor target (SVRT) model were proposed by Prof. Zhang. The SVRT model could be applied to general polyatomic systems, and correctly treat the stereodynamics of the polyatomic system.

ISBN: 0496370863Subjects--Topical Terms:

560527
Chemistry, Physical.

Quantum and mixed quantum-classical dynamics studies of chemical reactions and biological system.
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245 1 0 $a Quantum and mixed quantum-classical dynamics studies of chemical reactions and biological system.
300 $a 135 p.
500 $a Source: Dissertation Abstracts International, Volume: 64-05, Section: B, page: 2208.
500 $a Adviser: John Z. H. Zhang.
502 $a Thesis (Ph.D.)--New York University, 2003.
520 $a In recent years, there is dramatic progress in doing quantum reaction dynamics for small system particularly for three-atom and four-atom systems. For general polyatomic systems with more than four atoms, reduced dimensional methods have been widely used. In most cases, a group of atoms are treated as one pseudo-atom, therefore methods are classified as three-atom or four-atom system. The biggest shortcoming in the above pseudo-atom models, the stereo geometry information of polyatomic molecule is lost. Considering this disadvantage, semi-rigid vibrating rotor target (SVRT) model were proposed by Prof. Zhang. The SVRT model could be applied to general polyatomic systems, and correctly treat the stereodynamics of the polyatomic system.
520 $a In this thesis, SVRT model was implemented to study atom-polyatomic reactions H + CH4 → H2+CH3 as well as O( 3P) + CH4 → OH + CH3. In these calculations, the reaction probabilities, cross section and rate constants were computed. The calculated rate constants are in a good agreement with experimental results, much better than those of pseudo-atom models. Stereodynamics is also explored using the SVRT model. We found that the initial orientation of CH4 plays an important role in reaction dynamics, which could not studied in pseudo-atom methods.
520 $a As the reduced mass between atom and polyatomic molecule is relatively large for O(3P) + CH4 → OH + CH3 reaction, the pure quantum computation is becoming expensive. Therefore, mixed quantum/classical approach was implemented and applied to O(3P) + CH4 → OH + CH3, where the translation mode is treated by classical mechanics, while the other coordinates are treated quantum mechanically. Calculation indicates that the QC results agree with the quantum results reasonably, particularly for rate constants.
520 $a Finally, the mixed quantum/classical approach is developed to study the energy transfer between Na+ and a dipeptide based on widely used force field. We found that the Na+ could be trapped by peptide at some approaching angles, which resulted in the energy transfer to torsional mode of the dipeptide.
590 $a School code: 0146.
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791 $a Ph.D.
792 $a 2003
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