Tag: Iaroslavna Kovalenko and Jillian Pabalan
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Evaluating the Applicability of GAMESS for Determining Bond Lengths and Bond Dissociation Energies Through Constructing Potential Energy Curves for H2, N2, F2, Cl2, and Br2
By Iaroslavna Kovalenko and Jillian Pabalan Faculty Mentor: Leanna Giancarlo Abstract The applicability and limitations of the GAMESS dihydrogen potential energy curve computational tool were evaluated for the following diatomic molecules: H2, N2, F2, Cl2, and Br2. The aug-cc-pVDZ basis set and the B3LYP density functional theory (DFT) functional were employed to ensure more accurate…
