The Molecule Calculator: A Web Application for Fast Quantum Mechanics-Based Estimation of Molecular Properties

作者：Jensen Jan H^*; Kromann Jimmy C

来源：Journal of Chemical Education, 2013, 90(8): 1093-1095.

DOI：10.1021/ed400164n

• First-Year Undergraduate/General
• Second-Year Undergraduate
• Organic Chemistry
• Computer-Based Learning
• Inquiry-Based/Discovery Learning
• Thermodynamics
• MO Theory
• Spectroscopy

A new Web application called The Molecule Calculator (MolCalc) is described. The entry page is a molecular editor (JSmol) for interactive molecule building. The resulting structure can then be used to estimate molecular properties such as heats of formation and other thermodynamic properties, vibrational frequencies and vibrational modes, and molecular orbitals and orbital energies. These properties are computed using the GAMESS program at either the RHF/STO-3G (orbitals and orbital energies) or PM3 level of theory (all other properties) in a matter of seconds or minutes depending on the size of the molecule. The results, though approximate, can help students develop a chemical intuition about how molecular structure affects molecular properties, without performing the underlying calculations by hand, a nearly impossible task for all but the simplest chemical systems.

• 出版日期2013-8