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• W4312234113 abstract "Molecular clusters represent a bridge across the disciplines of physics and chemistry. Recent advances in experimental techniques and computational resources have led to detailed investigations of the geometries, energetics, and spectral properties of a variety of molecular clusters. On the theoretical front, however, due to the nonlinear scaling of quantum chemical methods and numerous local minima on the potential energy surface, investigations on large clusters with correlated levels remain a formidable challenge. The molecular tailoring approach (MTA), a fragmentation-based method developed by the authors’ group, provides a platform for enabling high-level ab initio calculations on limited hardware. The newly included grafting method within MTA yields electronic properties to the contemporary chemical accuracy of energetics and vibrational frequencies vis-à-vis the full calculations. MTA is also applied to estimate intramolecular interaction energies in molecular clusters. On the other hand, the highly orientation-dependent nature of molecular electrostatic potential (MESP) is useful for predicting the binding patterns in molecular clusters. Cluster building algorithm (CBA), an automated procedure developed in our group, utilizes this feature of MESP for building up the trial geometries of molecular clusters. The present chapter demonstrates the combined application of CBA and MTA. This enables the calculation of structures, energetics, and vibrational features of molecular clusters at the ab initio level. As illustrative examples, the clusters of triatomic linear molecules (viz. CO2, N2O, OCS, and CS2) and those of water, benzene, acetylene, etc., are discussed in this chapter." @default.
• W4312234113 created "2023-01-04" @default.
• W4312234113 creator A5009856050 @default.
• W4312234113 creator A5013723871 @default.
• W4312234113 date "2022-01-01" @default.
• W4312234113 modified "2023-09-30" @default.
• W4312234113 title "Electrostatic Potential and Tailoring Approach for Exploring Molecular Clusters" @default.
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