computational chemistry
... applications useful. Beginners are advised to ®rst become familiar with the use of computational chemistry software before delving into the advanced topics section. It may even be best to come back to this book when problems arise during computations. Some of the information in the advanced topics s ...
... applications useful. Beginners are advised to ®rst become familiar with the use of computational chemistry software before delving into the advanced topics section. It may even be best to come back to this book when problems arise during computations. Some of the information in the advanced topics s ...
Making and Breaking of Chemical Bonds
... The formation of new molecular bonds and the cleavage of existing ones are among the most elementary steps that any chemical reaction, however complex the underlying mechanism may be, is comprised of [1]. In a very simplistic view, the processes of “making” and “breaking” of molecular bonds can be c ...
... The formation of new molecular bonds and the cleavage of existing ones are among the most elementary steps that any chemical reaction, however complex the underlying mechanism may be, is comprised of [1]. In a very simplistic view, the processes of “making” and “breaking” of molecular bonds can be c ...
L-edge X-ray absorption study of mononuclear vanadium complexes
... ligand-field and covalency effects, one must consider the spin– orbit coupling (SOC) interaction between the potentially many final state multiplets. The SOC interaction dominates the spectral appearance and is responsible for the splitting into distinct L3 and L2 edges. Therefore, L-edge spectra can ...
... ligand-field and covalency effects, one must consider the spin– orbit coupling (SOC) interaction between the potentially many final state multiplets. The SOC interaction dominates the spectral appearance and is responsible for the splitting into distinct L3 and L2 edges. Therefore, L-edge spectra can ...
Theories of Experimentally Observed Excitation
... about their theoretical interpretation. It just so happened that the materials considered were all realizations of the square lattice antiferromagnet. Of course calling this a coincidence is an exaggeration. Indeed the magnetic properties of the square lattice antiferromagnet is one of the fundament ...
... about their theoretical interpretation. It just so happened that the materials considered were all realizations of the square lattice antiferromagnet. Of course calling this a coincidence is an exaggeration. Indeed the magnetic properties of the square lattice antiferromagnet is one of the fundament ...
Lectures on Random Schrödinger Operators
... continuous spectrum of H0 is unchanged [112], and at most some eigenvalues are added in the spectral gaps (as mentioned above, this is an interesting problem in itself). For example, if the potential V1 is such that the pair of Hamiltonians (H0 , H) has a conjugate operator A in the sense of Mourre ...
... continuous spectrum of H0 is unchanged [112], and at most some eigenvalues are added in the spectral gaps (as mentioned above, this is an interesting problem in itself). For example, if the potential V1 is such that the pair of Hamiltonians (H0 , H) has a conjugate operator A in the sense of Mourre ...
Gauge and Matter Fields on a Lattice - Generalizing
... 3.10 Illustration of the action of elementary vertex operator Aav made of σ x Pauli operators on basis states that are represented graphically, where uncolored edges/vertices hold |ϕe ⟩ and |χ1 ⟩ respectively, while green colored edges/vertices hold |ϕa ⟩ and |χ−1 ⟩ respectively. . . . . . . . . . . ...
... 3.10 Illustration of the action of elementary vertex operator Aav made of σ x Pauli operators on basis states that are represented graphically, where uncolored edges/vertices hold |ϕe ⟩ and |χ1 ⟩ respectively, while green colored edges/vertices hold |ϕa ⟩ and |χ−1 ⟩ respectively. . . . . . . . . . . ...
electron-proton nonadiabaticity: characterization
... accurate characterization of the degree of nonadiabaticity. Furthermore, in regimes where the inclusion of these effects is vital, as it is for PCET systems, the development of non-BornOppenheimer quantum chemical methods is increasingly important. In this dissertation, we present diagnostics of ele ...
... accurate characterization of the degree of nonadiabaticity. Furthermore, in regimes where the inclusion of these effects is vital, as it is for PCET systems, the development of non-BornOppenheimer quantum chemical methods is increasingly important. In this dissertation, we present diagnostics of ele ...
Thesis-KM-oct11
... Figure 8: When gas is jet-cooled the rotational energy of individual molecules shifts downwards, thus increasing the probability of excitation from the lower rotational levels compared to that from the higher ones. ................................. 37 Figure 9: The precession of L about the internuc ...
... Figure 8: When gas is jet-cooled the rotational energy of individual molecules shifts downwards, thus increasing the probability of excitation from the lower rotational levels compared to that from the higher ones. ................................. 37 Figure 9: The precession of L about the internuc ...
Polynomial Heisenberg algebras and Painleve
... 3 + i10−3 with λ = κ = 2 (right). Its real (magenta solid line) and imaginary (magenta dashed line) parts are compared to the harmonic oscillator potential (blue line). . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ...
... 3 + i10−3 with λ = κ = 2 (right). Its real (magenta solid line) and imaginary (magenta dashed line) parts are compared to the harmonic oscillator potential (blue line). . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ...
Probing Methanol Cluster Growth by Vacuum Ultraviolet Ionization
... supersonic expansion. In those cases, pulsed laser or electron gun timings are adjusted with respect to the gas pulse to sample the regimes of ion−molecule to neutral clustering. For continuous expansions, these regimes in principle can be accessed by varying the photoionization distance from the no ...
... supersonic expansion. In those cases, pulsed laser or electron gun timings are adjusted with respect to the gas pulse to sample the regimes of ion−molecule to neutral clustering. For continuous expansions, these regimes in principle can be accessed by varying the photoionization distance from the no ...
Density Functional Study of Molecular Orbitals of Ferrocene and
... bonding will help to resolve the controversy raised by other workers [16-23] (Figure 1). ...
... bonding will help to resolve the controversy raised by other workers [16-23] (Figure 1). ...