An Ab Initio Study of TiC: A Comparison of Different Levels of Theory Including Density Functional Methods
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The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).
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The Department of Chemistry was founded in 1880.
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1880-present
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- College of Liberal Arts and Sciences (parent college)
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Abstract
A comparison is made of various ab initio methods, including density functional methods for the3Σ+ and 1Σ+ states of TiC. The calculated properties are sensitive to the level of theory. The results with the LSDA and BPW91 density functional methods are in poor agreement with higher level calculations obtained at the MRCI level of theory, but there is better agreement with the B3LYP method. The calculations confirm that the ground state of TiC is the 3Σ+ state.
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The following article appeared in Journal of Chemical Physics 104 (1996): 6628 and may be found at doi:10.1063/1.471381.