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Full-Text Articles in Computational Chemistry
Ab Initio Study Of The Rotation Of The C≡C Group In Benzvalyne, Advait Praveen
Ab Initio Study Of The Rotation Of The C≡C Group In Benzvalyne, Advait Praveen
Honors Theses
For benzvalyne, we have characterized the minima and transition states of the molecule using the B3LYP, MP2, and M06-2X methods and aug-cc-pVTZ basis set. This was done by calculating the energy of the molecule while rotating the alkyne bond contained within it. After the initial rotation, optimized parameters for the molecule are found. Following this, imaginary frequencies were attempted to be found at the local maximum produced by the graph of the Energy v. rotation angle. Should the negative frequencies be found, the energy of the molecule will be characterized by the CCSD (T) method and aug-cc-pVQZ basis sets. This …
Computational Investigations Into Astrochemical Inorganic Oxides, Ammonia Borane, And Genetic Algorithms, E. Michael Valencia
Computational Investigations Into Astrochemical Inorganic Oxides, Ammonia Borane, And Genetic Algorithms, E. Michael Valencia
Honors Theses
The formulations of quantum mechanics in the early 1900s were exciting theoretical discoveries, but were not practical to apply until the advent of computers and the subsequent computational methods in 1951. With the introduction of tractable simplifications, procedures such as Hartree-Fock allowed for determination of properties of non-trivial systems. Presently, huge leads of computational power have allowed for extremely precise, quantitative work that can be applied to the human body, synthesis, or even astrochemical processes. This thesis presents works concerning 1) the history of quantum mechanics; 2) a brief primer on computational chemistry and its methods; 3) inorganic oxides in …