Geometry Optimizations and Vibrational Spectra of Large Molecules from a Generalized Energy-Based Fragmentation Approach
Citations Over TimeTop 10% of 2008 papers
Abstract
The generalized energy-based fragmentation (GEBF) approach (Li, W.; Li, S.; Jiang, Y. J. Phys. Chem. A 2007, 111, 2193) is extended for geometry optimizations and vibrational spectra calculations of general large molecules or clusters. In this approach, the total energy and its derivatives, and some molecular properties, of a target system are obtained from conventional calculations on a series of subsystems derived from the target system. Each subsystem is electronically embedded in the background point charges generated by all other atoms outside the subsystem so that the long-range interactions and polarization effects between remote fragments are approximately taken into account. The approach computationally scales linearly with the system size and can be easily implemented for large-scale parallelization. By comparing the results from the conventional and GEBF calculations for several test molecules including a polypeptide and a water cluster, we demonstrate that the GEBF approach is able to provide quite reliable predictions for molecular geometries, vibrational frequencies, and thermochemistry data and satisfactory descriptions for vibrational intensities, for general molecules with polar or charged groups.
Related Papers
- → Thermochemistry of organic and heteroorganic species. Part XIX. Structural aspects and thermochemical approach to isomerization and fragmentation of negative ions: Skeletal rearrangements, molecular ion and artifacts(2005)11 cited
- → THERMOCHEMISTRY OF ORGANIC, HETEROORGANIC, AND INORGANIC MOLECULES AND THEIR FRAGMENTS: "QUANTUM-CHEMICAL CALCULATIONS OF THERMOCHEMICAL PARAMETERS: MOLECULES AND THEIR FRAGMENTS"(2010)4 cited
- → ChemInform Abstract: A Novel Fragmentation‐Cyclization Reaction of Steroidal α‐Hydroxy Oximes.(1999)
- → Dimsyl Anion Induced Demethylation and Fragmentation Reactions of α‐Oxoketenedithioacetals.(2001)
- → ChemInform Abstract: The Photochemistry of Polyhaloarenes. Part 5. Fragmentation Pathways in Polychlorobenzene Radical Anions.(1987)