Browsing Department of Chemistry Faculty Publications by Title
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Using an Expanding Nondirect Product Harmonic Basis with an Iterative Eigensolver to compute Vibrational Energy Levels with as Many as Seven Atoms
(20160816)We demonstrate that it is possible to use a variational method to compute 50 vibrational levels of ethylene oxide (a sevenatom molecule) with convergence errors less than 0.01 cm−1. This is done by beginning with a small ... 
Using an Iterative Eigensolver and Intertwined Rank Reduction to Compute Vibrational Spectra of Molecules With More Than a Dozen Atoms: Uracil and Naphthalene
(20170210)We use a direct product basis, basis vectors computed by evaluating matrixvector products, and rank reduction to calculate vibrational energy levels of uracil and naphthalene, with 12 and 18 atoms, respectively. A matrix ... 
Using Collocation and a Hierarchical Basis to Solve the Vibrational Schrödinger Equation
(2019)We show that it is possible to compute vibrational energy levels of polyatomic molecules with a collocation method and a basis of products of onedimensional harmonic oscillator functions pruned so that it does not include ... 
Using Monomer Vibrational Wavefunctions as Contracted Basis Functions to Compute Rovibrational Levels of an H2OAtom Complex in Full Dimensionality
(20170331)In this paper, we present new ideas for computing rovibrational energy levels of molecules composed of two components and apply them to H2O–Cl−. When both components are themselves molecules, Euler angles that specify their ... 
Using Monomer Vibrational Wavefunctions to Compute Numerically Exact (12D) Rovibrational Levels of Water Dimer
(2017)We compute numerically exact rovibrational levels of water dimer, with 12 vibrational coordinates, on the accurate CCpol8sf ab initio ﬂexible monomer potential energy surface[J. Chem. Phys. 137, 014305 (2012)]. It does ... 
Using MultiDimensional Smolyak Interpolation to Make a SumofProductsPotential
(20150727)We propose a new method for obtaining potential energy surfaces in sumofproducts (SOP) form. If the number of terms is small enough, a SOP potential surface significantly reduces the cost of quantum dynamics calculations ... 
Using Quadrature and an Iterative Eigensolver to Compute FineStructure RoVibrational Levels of Van der Waals Complexes: NH(Σ−3)–He, O2(Σg−3)–Ar, and O2(Σg−3)–He
(2019)We introduce a new method for computing spectra of molecules for which a spinspin term in the Hamiltonian has an important effect. In previous calculations, matrix elements of the spinspin term and of the potential were ... 
Using Rectangular Collocation with Finite Difference Derivatives to Solve Electronic Schrödinger Equation
(2018)We show that a rectangular collocation method, equivalent to evaluating all matrix elements with a quadraturelike scheme and using more points than basis functions, is an effective approach for solving the electronic ... 
The VibrationRotationTunneling Levels of N2–H2O and N2–D2O
(20150330)In this paper, we report vibrationrotationtunneling levels of the van der Waals clusters N2–H2O and N2–D2O computed from an ab initio potential energy surface. The only dynamical approximation is that the monomers are ... 
Vibrational Spectra of HalideWater Dimers: Insights on Ion Hydration from FullDimensional Quantum Calculations on ManyBody Potential Energy Surfaces
(20171230)Fulldimensional vibrational spectra are calculated for both X (H2O) and X (D2O) dimers (X = F, Cl, Br, I) at the quantummechanical level. The calculations are carried out on two sets of recently developed potential ... 
Visual Observation of Redistribution and Dissolution of Palladium During the Suzuki–Miyaura Reaction
(20160321)Now you see it, now you don't: A specially designed reactor that heats only a small area of Pd foil during a SuzukiMiyaura coupling permits observation of the surface changes during the reaction. Dissolution of Pd occurs ... 
Watertriggered spontaneous surface patterning in thin films of mexylaminotriazine molecular glasses
(RSC, 20150408)Surface patterning that occurs spontaneously during the formation of a thin film is a powerful tool for controlling film morphology at the nanoscale level because it avoids the need for further processing. However, one ...