C. Froese Fischer and D. Ellis
... The programs that generate expansions deal in terms of subshells of configurations, without regard to coupling [13, 14]. For a given case, electrons are assigned to subshells. Electrons are then replaced by electrons from a list of allowed subshells according to some rule, and then all possible conf ...
... The programs that generate expansions deal in terms of subshells of configurations, without regard to coupling [13, 14]. For a given case, electrons are assigned to subshells. Electrons are then replaced by electrons from a list of allowed subshells according to some rule, and then all possible conf ...
Quantum Mechanical Continuum Solvation Models
... the one-electron density function FeM(r), which contains a good deal of the information conveyed by the original wave function. According to the formal theory, one-electron FeM(r) and two-electron FeM(r,r′) density functions collect all of the elements necessary for a full exploitation of the QM bas ...
... the one-electron density function FeM(r), which contains a good deal of the information conveyed by the original wave function. According to the formal theory, one-electron FeM(r) and two-electron FeM(r,r′) density functions collect all of the elements necessary for a full exploitation of the QM bas ...
Quantum Mechanical Continuum Solvation Models
... the one-electron density function FeM(r), which contains a good deal of the information conveyed by the original wave function. According to the formal theory, one-electron FeM(r) and two-electron FeM(r,r′) density functions collect all of the elements necessary for a full exploitation of the QM bas ...
... the one-electron density function FeM(r), which contains a good deal of the information conveyed by the original wave function. According to the formal theory, one-electron FeM(r) and two-electron FeM(r,r′) density functions collect all of the elements necessary for a full exploitation of the QM bas ...
Chapter 10: The Mole
... 1811, determined the volume of 1 mol of a gas. In this book, Avogadro’s number is rounded to three significant figures, 6.02 × 10 23. To count extremely small particles, such as atoms, Avogadro’s number must be an enormous quantity. As you might imagine, Avogadro’s number would not be convenient for ...
... 1811, determined the volume of 1 mol of a gas. In this book, Avogadro’s number is rounded to three significant figures, 6.02 × 10 23. To count extremely small particles, such as atoms, Avogadro’s number must be an enormous quantity. As you might imagine, Avogadro’s number would not be convenient for ...
(NH3)n and NH2 - Sanov Group
... from the parent anion, the photoelectron itself may be perturbed by interactions with the neutral solvent, in particular when its kinetic energy is in the vicinity of an anionic resonance of the solvent. Thus, cluster-anion PADs are intricately linked to the electronic structure of the solute anion ...
... from the parent anion, the photoelectron itself may be perturbed by interactions with the neutral solvent, in particular when its kinetic energy is in the vicinity of an anionic resonance of the solvent. Thus, cluster-anion PADs are intricately linked to the electronic structure of the solute anion ...
Computer simulation of the dynamics of aqueous solvation
... translational mechanisms of polarization decay and effects due to the finite distribution of charge within solvent molecules, which should be operative in less structured solvents as well, also contribute to deviations from theoretical predictions. The validity of a linear response approach has been ...
... translational mechanisms of polarization decay and effects due to the finite distribution of charge within solvent molecules, which should be operative in less structured solvents as well, also contribute to deviations from theoretical predictions. The validity of a linear response approach has been ...
Perspective: Fifty years of density-functional theory in chemical physics
... self-interaction energy, respectively. HF theory, while immensely more useful than TFD, is still not accurate enough for energy predictions in chemistry. Bond energies are significantly underestimated. Some molecules, F2 , for example, are not even bound at the HartreeFock level. Thus post-HF method ...
... self-interaction energy, respectively. HF theory, while immensely more useful than TFD, is still not accurate enough for energy predictions in chemistry. Bond energies are significantly underestimated. Some molecules, F2 , for example, are not even bound at the HartreeFock level. Thus post-HF method ...
The de Broglie Wave as Evidence of a Deeper Wave Structure
... with a massive particle were its superluminal de Broglie wave. This is not to question the signi…cance of de Broglie’s wave or the importance to physics of his famous thesis. Einstein remarked that de Broglie had “uncovered a corner of the great veil” [9], and it was from the thesis that Schrödinger ...
... with a massive particle were its superluminal de Broglie wave. This is not to question the signi…cance of de Broglie’s wave or the importance to physics of his famous thesis. Einstein remarked that de Broglie had “uncovered a corner of the great veil” [9], and it was from the thesis that Schrödinger ...
The theory of bio-energy transport in the protein molecules and its
... soliton contains only one exciton, i.e., N = ϕD (t)|N̂ |ϕD (t) = 1, where the particle num ber operator N̂ = n Bn+ Bn . This shows that the Davydov soliton is formed through self-trapping of one exciton with binding energy EBD = −χ14 /3J w 2 . 2.2. The Takeno soliton model Takeno proposed also an ...
... soliton contains only one exciton, i.e., N = ϕD (t)|N̂ |ϕD (t) = 1, where the particle num ber operator N̂ = n Bn+ Bn . This shows that the Davydov soliton is formed through self-trapping of one exciton with binding energy EBD = −χ14 /3J w 2 . 2.2. The Takeno soliton model Takeno proposed also an ...
Spin-Orbital Order Modified by Orbital Dilution in Transition Metal
... of freedom at the 3d impurity, the spin and orbital order within the host is drastically modified by doping. The impurity acts either as a spin defect accompanied by an orbital vacancy in the spinorbital structure when the host-impurity coupling is weak, or it favors doubly occupied active orbitals ...
... of freedom at the 3d impurity, the spin and orbital order within the host is drastically modified by doping. The impurity acts either as a spin defect accompanied by an orbital vacancy in the spinorbital structure when the host-impurity coupling is weak, or it favors doubly occupied active orbitals ...
Subbarrier Fusion Reactions and Many
... energies below the Coulomb barrier as compared with the predictions of a simple potential model.12)–18) Heavy-ion subbarrier fusion reactions thus make good examples of environment-assisted tunneling phenomena. Theoretically, the standard way to address the effects of the couplings between the relati ...
... energies below the Coulomb barrier as compared with the predictions of a simple potential model.12)–18) Heavy-ion subbarrier fusion reactions thus make good examples of environment-assisted tunneling phenomena. Theoretically, the standard way to address the effects of the couplings between the relati ...