Thesis-KM-oct11
... in conjucntion with theoretical ab initio calcualtions performed by my group members it was possible to determine the dissociation mechanics for these molecules. For HCl specifically, the relative intensity of Cl+/HCl+ ions that formed via photoexcitation proved to be a highly sensitive indicator of ...
... in conjucntion with theoretical ab initio calcualtions performed by my group members it was possible to determine the dissociation mechanics for these molecules. For HCl specifically, the relative intensity of Cl+/HCl+ ions that formed via photoexcitation proved to be a highly sensitive indicator of ...
Organic Chemistry Curriculum Map - Belle Vernon Area School District
... the basis for the study of matter. Eligible Content CHEM.A.2.1.2 – Differentiate between the mass number of an isotope and the average atomic mass of an element. Anchor: CHEM.A.2.3 – Explain how periodic trends in the properties of atoms allow for the prediction of physical and chemical properties ...
... the basis for the study of matter. Eligible Content CHEM.A.2.1.2 – Differentiate between the mass number of an isotope and the average atomic mass of an element. Anchor: CHEM.A.2.3 – Explain how periodic trends in the properties of atoms allow for the prediction of physical and chemical properties ...
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... = STO - Pople's STO-NG minimal basis set. Available H-Xe, for NGAUSS=2,3,4,5,6. = N21 - Pople's N-21G split valence basis set. Available H-Xe, for NGAUSS=3. Available H-Ar, for NGAUSS=6. = N31 - Pople's N-31G split valence basis set. Available H-Ne,P-Cl for NGAUSS=4. Available H-He,C-F for NGAUSS=5. ...
... = STO - Pople's STO-NG minimal basis set. Available H-Xe, for NGAUSS=2,3,4,5,6. = N21 - Pople's N-21G split valence basis set. Available H-Xe, for NGAUSS=3. Available H-Ar, for NGAUSS=6. = N31 - Pople's N-31G split valence basis set. Available H-Ne,P-Cl for NGAUSS=4. Available H-He,C-F for NGAUSS=5. ...
Taming the Electronic Structure of Lead and Eka-lead
... challenging and are often the sole source of useful chemical information. Relativistic Fockspace multireference coupled cluster (RFS-MRCC) computations have been carried out for evaluating the ionization potential (IP), excitation energies (EE), nuclear magnetic hyperfine constant (A), lifetime (τ), ...
... challenging and are often the sole source of useful chemical information. Relativistic Fockspace multireference coupled cluster (RFS-MRCC) computations have been carried out for evaluating the ionization potential (IP), excitation energies (EE), nuclear magnetic hyperfine constant (A), lifetime (τ), ...
Comparison of density functionals for energy and structural
... functional with 15% HF exchange.5–7 The same approach has been used before to reoptimize the B3LYP functional for other sensitive properties. The result is unfortunately property dependent, being 30% HF exchange for excitation energies25 and 5% HF exchange for NMR chemical shifts.26 So this is certa ...
... functional with 15% HF exchange.5–7 The same approach has been used before to reoptimize the B3LYP functional for other sensitive properties. The result is unfortunately property dependent, being 30% HF exchange for excitation energies25 and 5% HF exchange for NMR chemical shifts.26 So this is certa ...
Tensor Product Methods and Entanglement
... other many-particle systems, e.g., spin systems, alternative representations have been proposed, resulting in the development of so-called matrix product states (MPS).[18–21] The MPS method represents the wavefunction of a system of d components or “sites” (corresponding, e.g., to molecular orbitals ...
... other many-particle systems, e.g., spin systems, alternative representations have been proposed, resulting in the development of so-called matrix product states (MPS).[18–21] The MPS method represents the wavefunction of a system of d components or “sites” (corresponding, e.g., to molecular orbitals ...
Structure and transport properties of atomic chains and molecules
... the quantum nature of the electrons, but also the atomistic details of the junction must be accounted for. This calls for combining traditional first-principles electronic structure methods with the transport formalisms developed for mesoscopic systems, i.e. micro-meter sized semi-conductor structur ...
... the quantum nature of the electrons, but also the atomistic details of the junction must be accounted for. This calls for combining traditional first-principles electronic structure methods with the transport formalisms developed for mesoscopic systems, i.e. micro-meter sized semi-conductor structur ...
A Sequential Molecular Mechanics/Quantum Mechanics Study of the
... show that attaching an alkyl group to the amide nitrogen atom strongly decreases the πnbπ* transition energy and highlights problems associated with Rydberg valence mixing. Such calculations are appropriate for the system at 0 K. Simulation of electronic spectra at higher temperatures can be achieve ...
... show that attaching an alkyl group to the amide nitrogen atom strongly decreases the πnbπ* transition energy and highlights problems associated with Rydberg valence mixing. Such calculations are appropriate for the system at 0 K. Simulation of electronic spectra at higher temperatures can be achieve ...
Ground-state stability and criticality of two
... We have shown in previous works that FSS combined with different basis functions (Hylleraas, Gaussian, Slater) is a powerful method to obtain quantum critical parameters for few-body systems [22]. However, these basis sets are not useful to calculate critical parameters for large systems, or for qua ...
... We have shown in previous works that FSS combined with different basis functions (Hylleraas, Gaussian, Slater) is a powerful method to obtain quantum critical parameters for few-body systems [22]. However, these basis sets are not useful to calculate critical parameters for large systems, or for qua ...
Charge control of the inverse trans-influence
... ITI; and hence, is higher in energy than the axial isomer, 2-t-Buax. It should be noted that increased covalency with increased bond polarity are not conflicting trends. Covalency is driven both by valence orbital degeneracy and orbital overlap: the importance of both of these trends for determining ...
... ITI; and hence, is higher in energy than the axial isomer, 2-t-Buax. It should be noted that increased covalency with increased bond polarity are not conflicting trends. Covalency is driven both by valence orbital degeneracy and orbital overlap: the importance of both of these trends for determining ...
Exploring the Interatomic Forces between Tip and Single Molecules
... adsorbed on Cu(110). This molecule8 consists of a polyaromatic central board and four lateral 3,5-di-tert-butyl-phenyl groups, which are known to adopt two different wellidentified conformations on a surface.6 After deposition onto Cu(110) at room temperature, annealing at 370 K and subsequent cooli ...
... adsorbed on Cu(110). This molecule8 consists of a polyaromatic central board and four lateral 3,5-di-tert-butyl-phenyl groups, which are known to adopt two different wellidentified conformations on a surface.6 After deposition onto Cu(110) at room temperature, annealing at 370 K and subsequent cooli ...
Nanoelectrical analysis of single molecules and atomic
... to resolve the multicomponent organic architectures in silicone oil medium simultaneously; however, we observed that the underlying alkyl-spacer structure becomes more prominent when imaged independently (generally at higher negative sample bias and tunnelcurrent set points) revealing sub-molecular ...
... to resolve the multicomponent organic architectures in silicone oil medium simultaneously; however, we observed that the underlying alkyl-spacer structure becomes more prominent when imaged independently (generally at higher negative sample bias and tunnelcurrent set points) revealing sub-molecular ...
stability and spectroscopic properties of negative ions
... shell. An extra electron attachment to a halogen atom results in the negatively charged ion whose total energy is significantly lower than that of the corresponding neutral. Consequently, the halogen atoms possess the highest electron affinities [3] (3.0–3.6 eV) among all the elements, with Cl havin ...
... shell. An extra electron attachment to a halogen atom results in the negatively charged ion whose total energy is significantly lower than that of the corresponding neutral. Consequently, the halogen atoms possess the highest electron affinities [3] (3.0–3.6 eV) among all the elements, with Cl havin ...
Molecular orbital
In chemistry, a molecular orbital (or MO) is a mathematical function describing the wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region. The term orbital was introduced by Robert S. Mulliken in 1932 as an abbreviation for one-electron orbital wave function. At an elementary level, it is used to describe the region of space in which the function has a significant amplitude. Molecular orbitals are usually constructed by combining atomic orbitals or hybrid orbitals from each atom of the molecule, or other molecular orbitals from groups of atoms. They can be quantitatively calculated using the Hartree–Fock or self-consistent field (SCF) methods.