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Development and application of new d...

Zhao, Yan.

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Development and application of new density functional methods and doubly hybrid multi-coefficient methods.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Development and application of new density functional methods and doubly hybrid multi-coefficient methods./
作者:	Zhao, Yan.
面頁冊數:	390 p.
附註:	Source: Dissertation Abstracts International, Volume: 66-06, Section: B, page: 3153.
Contained By:	Dissertation Abstracts International66-06B.
標題:	Chemistry, Physical. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3180038
ISBN:	0542203170

Development and application of new density functional methods and doubly hybrid multi-coefficient methods.
Zhao, Yan.

Development and application of new density functional methods and doubly hybrid multi-coefficient methods. - 390 p.

Source: Dissertation Abstracts International, Volume: 66-06, Section: B, page: 3153.

Thesis (Ph.D.)--University of Minnesota, 2005.

Novel electronic structure techniques are developed for use in chemical reaction dynamics and in catalytic and biological systems. A new database of non-hydrogen reaction barrier heights and several databases of nonbonded interactions are presented and used to develop and test new hybrid meta density functionals and doubly hybrid multi coefficient correlation methods. The resulting methods were comparatively assessed against databases for covalent interactions, barrier heights, and nonbonded interactions. The new methods developed in this thesis are designed to be affordable and as accurate as possible for calculating the energies of minima on potential energy surfaces, both those due to covalent bonding and those due to noncovalent interactions, and the energies of reactive barrier heights. Such calculations, in turn, will allow the calculation of accurate thermochemical and kinetics data and allow the efficient and accurate modeling of catalytic and biological systems. The new electronic structure methods include hybrid meta Hartree-Fork density functional methods and doubly hybrid multi-coefficient methods (where a linear combination of correlated ab initio WFT methods and DFT methods is used to extrapolate to the exact value). The research involves using and modifying three electronics structure codes, CAUSSIAN03, MLGAUSS and MULTILEVEL.

ISBN: 0542203170Subjects--Topical Terms:

560527
Chemistry, Physical.

Development and application of new density functional methods and doubly hybrid multi-coefficient methods.
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502 $a Thesis (Ph.D.)--University of Minnesota, 2005.
520 $a Novel electronic structure techniques are developed for use in chemical reaction dynamics and in catalytic and biological systems. A new database of non-hydrogen reaction barrier heights and several databases of nonbonded interactions are presented and used to develop and test new hybrid meta density functionals and doubly hybrid multi coefficient correlation methods. The resulting methods were comparatively assessed against databases for covalent interactions, barrier heights, and nonbonded interactions. The new methods developed in this thesis are designed to be affordable and as accurate as possible for calculating the energies of minima on potential energy surfaces, both those due to covalent bonding and those due to noncovalent interactions, and the energies of reactive barrier heights. Such calculations, in turn, will allow the calculation of accurate thermochemical and kinetics data and allow the efficient and accurate modeling of catalytic and biological systems. The new electronic structure methods include hybrid meta Hartree-Fork density functional methods and doubly hybrid multi-coefficient methods (where a linear combination of correlated ab initio WFT methods and DFT methods is used to extrapolate to the exact value). The research involves using and modifying three electronics structure codes, CAUSSIAN03, MLGAUSS and MULTILEVEL.
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