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Showing 1 to 14 of 14 for “"cc-pVDZ"”.
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Comparison of Calculated Normal Mode Molecular Vibrations with Experimental Gas-Phase Infrared Spectroscopy
… precision. Although there are issues regarding accuracy, this can be approximated by using a scaling factor. High-resolution gas-phase FTIR spectroscopy at a resolution of 0.125 cm<sup>-1</sup> can partially resolve rovibrational transitions in the P, Q, and R bands and therefore identify …
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Explicitly correlated Green's function methods for calculating electron binding energies
… (IP) obtained from the NR2-F12 method and aug-cc-pVDZ basis for OAM24 is 0.033 eV compared to 0.067 eV for NR2 method and aug-cc-pVQZ basis. Hence, accurate electron binding energies can be calculated at a lower cost using NR2-F12 method. For aug-cc-pVDZ basis, the electron binding energies …
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A theoretical study of molecular crystals
… (HF) to coupled-cluster singles and doubles (CCSD), as well as combining the aug-cc-pVDZ and aug-cc-pVTZ basis sets. Corrections of the basis-set superposition errors (BSSE) were made to increase the accuracy, generating computed structural parameters that agreed very well with the observed …
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A computational study of supported rhodium catalysts
… hybrid calculations performed at the PBE/ECP/cc-pVDZ level of theory were used to obtainminimum-energy structures and harmonic stretching frequencies of RhI(CO)2/-Al2O3 species. The computed bond lengths and harmonic stretching frequencies were in good agreement with the experimental evidence …
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Quantum Embedding Methods for the Accurate Ground and Excited Electronic Structure of Large Molecular Systems
… has shown great promise in achieving high accuracy simulations of large molecular and material systems by dividing the system into smaller fragments. However, some of their successes are limited to model systems and molecules in minimal basis sets, including methods based on the Schmidt …
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Embedded-fragment studies of ice, water, and molecular cluster cations
… it was found that basis sets larger than aug-cc-pVDZ are essential to predict reasonable lattice energies and bulk moduli of the ices. While the smaller aug-cc-pVDZ basis set predicts a nearly backwards lattice energy ordering among the ices Ih, II, III/IX, V, and VI, the order is largely …
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Correlations between MO Eigenvectors and the Thermochemistry of Simple Organic Molecules, Related to Empirical Bond Additivity Schemes
… into the antibonding effect in the occupied MOs of ethane. Previous work used a single parameter for bondingness to calculate ΔfHº in an alkane homologous series using an additivity scheme. This work modifies the bondingness algorithm and uses the term to parameterise a test group of …
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Accurate Calculations of Molecular Properties with Explicitly Correlated Methods
… have significantly improved the efficiency and accuracy of these methods, are also reviewed. In this work, the extension of the perturbative coupled-cluster F12 method, CCSD(T)F12, developed in our group for the treatment of high-spin open-shell molecules (J. Zhang and E. F. Valeev, J. Chem. …
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Propriedades eletrônicas, estruturais e espectroscópicas de diazocetonas através de cálculos quânticos e estudos in silico das ligações realizadas pela molécula de amurensinina no sítio de ligação do receptor específico de N-metil-D-Aspartato (NMDA)
… DFT/PBE0 6-311+G(2d,p)/vácuo e DFT/B3LYP/aug-cc-pVDZ/clorofórmio apresentaram os melhores valores de RMN 1H e 13C respectivamente. A amurensinina é uma isopavina, a qual depende do intermediário diazocetona para a sua completa síntese em uma de suas principais rotas sintéticas. Ela pode …
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Investigation of real-time coupled cluster methods for the efficient calculation of optical molecular properties in the time domain
… cluster, etc. Among these, coupled cluster (CC) methods provide high accuracy for systems with strong electron correlation, making RT-CC implementations intriguing. All applications of CC methods face a substantial challenge due to their high-order polynomial scaling. For RT-CC methods, two …
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Multi-Configurational Investigation of Thermolytic Pathways of Highly Strained Ring Systems
… and the major goal of this research is to accurately describe its role in determining the relative barriers for strain energy release pathways. This research is centered around the potential energy surfaces (PES's) for ? bond breaking and ? bond rotation in these highly strained structures. …
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Experimental spectroscopic and theoretical studies of organic compounds and polymeric structures
… derivatives. DFT calculations, at the B3-LYP/cc-pVDZ level, established that the structures and vibrational spectra of the molecules can be interpreted using a model with hydrogen-bonded water molecules, in conjunction with the conductor-like polarizable continuum solvation method. The …
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An Investigation into the Use of Density Functional Theory (DFT) Calculations for Predicting Vibrational Transitions for Perfluroinated Sulfonic Acid (PFSA) Ionomer Membranes
Perfluorinated sulfonic acid (PFSA) ionomer membranes demonstrate great potential for use in proton exchange membrane fuel cells (PEMFCs) due to their favorable electronic properties and excellent efficiency. However, the assignment of key vibrational transitions such as the symmetric sulfonate and …
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Explicitly Correlated Methods for Large Molecular Systems
… The reduced-scaling explicitly correlated CCSD(T) method is used to examine the binding energies of several systems in the L7 benchmark data set of noncovalent interactions. Additionally, we discuss a massively parallel implementation of the Laplace transform perturbative triple correction …