Document
... • For nonrotating states, the zero-field splitting is due to the scalar spin-spin interaction and amounts to a few μK. • For N≠1 dimers, the zero-field splitting is dominated by the electric quadrupole interaction and amounts to a few tens of μK. • Except for short range terms, the system Hamiltonia ...
... • For nonrotating states, the zero-field splitting is due to the scalar spin-spin interaction and amounts to a few μK. • For N≠1 dimers, the zero-field splitting is dominated by the electric quadrupole interaction and amounts to a few tens of μK. • Except for short range terms, the system Hamiltonia ...
oxford chemistry primers
... which carries an energy hv, where h is Planck's constant (of which, more anon) and v is the frequency. This was Einstein's explanation for perplexing observations such as the photoelectric effect which could not be understood on the classical basis that light consisted of a continuous electromagneti ...
... which carries an energy hv, where h is Planck's constant (of which, more anon) and v is the frequency. This was Einstein's explanation for perplexing observations such as the photoelectric effect which could not be understood on the classical basis that light consisted of a continuous electromagneti ...
Electron - CoolHub
... about a different atom. The periodic table shows all the atoms that everything in the known universe is made from. It’s kind of like the alphabet in which only 26 letters, in different combinations, make up many thousands of words. The 100 or so atoms of the periodic table, in different combinations ...
... about a different atom. The periodic table shows all the atoms that everything in the known universe is made from. It’s kind of like the alphabet in which only 26 letters, in different combinations, make up many thousands of words. The 100 or so atoms of the periodic table, in different combinations ...
A. Kuzmin and R.A. Evarestov, J. Phys.: Condens. Matter 21 (2009)
... of interatomic potentials, the vibrational frequencies, phonon dispersions and density of vibrational states can be calculated and compared with the results of Raman scattering, infrared spectroscopy or inelastic neutron scattering, when available. In the next step, the molecular dynamics simulation ...
... of interatomic potentials, the vibrational frequencies, phonon dispersions and density of vibrational states can be calculated and compared with the results of Raman scattering, infrared spectroscopy or inelastic neutron scattering, when available. In the next step, the molecular dynamics simulation ...
Implementation of the SCC-DFTB Method for
... SCC-DFTB Method for Hybrid QM/MM Simulations C-H atom pair (1.09 Å), but this can be changed at run time if desired. Similarly, while the default link atom to be used is a hydrogen atom, this can be changed by the user at run time as necessary. The electrostatic interactions of the MM link pair ato ...
... SCC-DFTB Method for Hybrid QM/MM Simulations C-H atom pair (1.09 Å), but this can be changed at run time if desired. Similarly, while the default link atom to be used is a hydrogen atom, this can be changed by the user at run time as necessary. The electrostatic interactions of the MM link pair ato ...
Ground- and Excited-State Properties of DNA Base Molecules from
... such as MP2/6-31G(d,p),30,31 HF/4-31G,32 and B3LYP/6311G(d,p) calculations.33 The comparison of these predictions (also given in Tables 1 and 2) with the data presented here shows that plane-wave calculations using ultrasoft pseudopotentials are ...
... such as MP2/6-31G(d,p),30,31 HF/4-31G,32 and B3LYP/6311G(d,p) calculations.33 The comparison of these predictions (also given in Tables 1 and 2) with the data presented here shows that plane-wave calculations using ultrasoft pseudopotentials are ...
VARIATIONAL MONTE CARLO ESTIMATION OF THE
... In this work we would like to present a new approach to computation of dissociation energy De of CuH using the variational Monte Carlo (VMC) method. In Chapter 2 we give a historical overview of different ab. initio methods used in quantum chemistry nowadays. The emphasis is on quantum Monte Carlo ( ...
... In this work we would like to present a new approach to computation of dissociation energy De of CuH using the variational Monte Carlo (VMC) method. In Chapter 2 we give a historical overview of different ab. initio methods used in quantum chemistry nowadays. The emphasis is on quantum Monte Carlo ( ...
Full Text - Verlag der Zeitschrift für Naturforschung
... (Scheme 4) was assigned, supported by ab initio calculations [4]. The intriguing structural feature of 2c, in contrast with 2b, is the tilt of the exocyclic C=C bond towards one of the CH 2 groups, so that the molecular symmetry is only C s . The calculations, carried out here, confirm this result; ...
... (Scheme 4) was assigned, supported by ab initio calculations [4]. The intriguing structural feature of 2c, in contrast with 2b, is the tilt of the exocyclic C=C bond towards one of the CH 2 groups, so that the molecular symmetry is only C s . The calculations, carried out here, confirm this result; ...
Critical thoughts on computing atom condensed Fukui functions Bultinck and Stijn Fias
... for the loss of an electron. Obviously, a finite difference with a full electron is not always a good approximation of Eq. 共2兲, but it avoids computations with fractional numbers of electrons although such calculations have been found instructive.42 The finite difference approximate is exact for exa ...
... for the loss of an electron. Obviously, a finite difference with a full electron is not always a good approximation of Eq. 共2兲, but it avoids computations with fractional numbers of electrons although such calculations have been found instructive.42 The finite difference approximate is exact for exa ...
chapter 7 multielectron atoms outline
... Consider the 3 electrons in a lithium atom, which has the electron configuration: 1s22s1. (a) Write the Hamiltonian for the electrons in a Lithium atom in (i) MKS (SI) units and (ii) in atomic units. (b) Use the “Independent Particle Model” (i.e. ignore interelectronic repulsions) to calculate the e ...
... Consider the 3 electrons in a lithium atom, which has the electron configuration: 1s22s1. (a) Write the Hamiltonian for the electrons in a Lithium atom in (i) MKS (SI) units and (ii) in atomic units. (b) Use the “Independent Particle Model” (i.e. ignore interelectronic repulsions) to calculate the e ...
High-Valent Transition-Metal Alkylidene
... (multiconfiguration/localizedmolecular orbital/configuration interaction) procedure is used to examine the electronic structures of these complexes in terms of the prime resonance contributors to the ground-state wave function. The main conclusion drawn from this work is that the intrinsic nature of ...
... (multiconfiguration/localizedmolecular orbital/configuration interaction) procedure is used to examine the electronic structures of these complexes in terms of the prime resonance contributors to the ground-state wave function. The main conclusion drawn from this work is that the intrinsic nature of ...
Chapter 2. Electronic, Vibrational and Spin
... The visualization and pictorial approach to approximations of physical systems is most effective when the "pictures" themselves are/or represent mathematical objects such as those derived from topological or Euclidean geometry (1). For example, the Lewis electron dot structures universally employed ...
... The visualization and pictorial approach to approximations of physical systems is most effective when the "pictures" themselves are/or represent mathematical objects such as those derived from topological or Euclidean geometry (1). For example, the Lewis electron dot structures universally employed ...
"Fundamentals of Electronic Spectroscopy" in
... The hierarchy of motion upon which equations (1) and (2) rely implies that the energetic separation between electronic states is much larger than that between vibrational and rotational levels of a given electronic state. Consequently, the populations in the electronically excited states are negligi ...
... The hierarchy of motion upon which equations (1) and (2) rely implies that the energetic separation between electronic states is much larger than that between vibrational and rotational levels of a given electronic state. Consequently, the populations in the electronically excited states are negligi ...
Parity violation in atoms
... the symmetry with respect to a plane. Moreover, the denomination of parity traditionally given, does not contribute by itself to a straightforward understanding of the subject. Nevertheless, it becomes perfectly clear if one has in mind the context of the discovery of parity violation. Therefore in ...
... the symmetry with respect to a plane. Moreover, the denomination of parity traditionally given, does not contribute by itself to a straightforward understanding of the subject. Nevertheless, it becomes perfectly clear if one has in mind the context of the discovery of parity violation. Therefore in ...
Section 2 Covalent Bonding and Molecular Compounds Chapter 6
... VSEPR Theory • As shown at right, diatomic molecules, like those of (a) hydrogen, H2, and (b) hydrogen chloride, HCl, can only be linear because they consist of only two atoms. • To predict the geometries of more-complicated molecules, one must consider the locations of all electron pairs surroundin ...
... VSEPR Theory • As shown at right, diatomic molecules, like those of (a) hydrogen, H2, and (b) hydrogen chloride, HCl, can only be linear because they consist of only two atoms. • To predict the geometries of more-complicated molecules, one must consider the locations of all electron pairs surroundin ...
Theoretical methods that help understanding the structure and
... that should be viewed as the basis of increasing chemical complexity and hence substances can be defined according to their characteristic reactions. Quantum chemistry can contribute to this debate as it offers the possibility of viewing molecular change without the limitations of an experimental sy ...
... that should be viewed as the basis of increasing chemical complexity and hence substances can be defined according to their characteristic reactions. Quantum chemistry can contribute to this debate as it offers the possibility of viewing molecular change without the limitations of an experimental sy ...
Teaching with CAChe - Photochemical Dynamics Group
... We all discovered that computer modeling was a great thinking tool. Each time we modeled a new system, no matter how simple, we discovered something new, or at least gained unexpected insight into the system. The fun began when we found unpredicted results; the results often pointed out our own misc ...
... We all discovered that computer modeling was a great thinking tool. Each time we modeled a new system, no matter how simple, we discovered something new, or at least gained unexpected insight into the system. The fun began when we found unpredicted results; the results often pointed out our own misc ...
Multi-species systems in optical lattices: effects of disorder
... and 3. This presents part of the theoretical framework to be used throughout this thesis, and covers part of the content of Paper I and of Preprint II. In Chapter 4, we study BoseEinstein condensates in the p band, confined by a harmonic trap. This includes the finite temperature study of the ideal ...
... and 3. This presents part of the theoretical framework to be used throughout this thesis, and covers part of the content of Paper I and of Preprint II. In Chapter 4, we study BoseEinstein condensates in the p band, confined by a harmonic trap. This includes the finite temperature study of the ideal ...
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.