Multiphoton ionization of inner-valence electrons and fragmentation
... the MPI of an inner-valence electron will produce an excited molecular ion which is usually unstable and undergoes fragmentation. For example, if any of the electrons of the Ž1b 3g . orbital is ionized via MPI, the molecular ion would be in its first excited electronic state ŽA2 B 3g .. However, rad ...
... the MPI of an inner-valence electron will produce an excited molecular ion which is usually unstable and undergoes fragmentation. For example, if any of the electrons of the Ž1b 3g . orbital is ionized via MPI, the molecular ion would be in its first excited electronic state ŽA2 B 3g .. However, rad ...
11. Ultralow Temperature Studies of Electronic Layers
... Si(100) surface. The tungsten wires are more uniform than those fabricated previously of Al, presumably because of the smaller grain size. During the past year we have focused attention on the regime of gate voltage VG well above threshold, in which the fluctuations of conductance with VG are much s ...
... Si(100) surface. The tungsten wires are more uniform than those fabricated previously of Al, presumably because of the smaller grain size. During the past year we have focused attention on the regime of gate voltage VG well above threshold, in which the fluctuations of conductance with VG are much s ...
Text Outline
... Repulsion (VSEPR) Theory to predict the shapes of molecules with coordination numbers of 2 - 6. In Chap. 11, the text introduces the use of Quantum Mechanics (Valence Bond Theory and Orbital Hybridization) to characterize molecular structure. In most textbooks, these two topics are covered in the sa ...
... Repulsion (VSEPR) Theory to predict the shapes of molecules with coordination numbers of 2 - 6. In Chap. 11, the text introduces the use of Quantum Mechanics (Valence Bond Theory and Orbital Hybridization) to characterize molecular structure. In most textbooks, these two topics are covered in the sa ...
Solving Schrödinger`s Wave Equation
... and this results in the characteristic rotational ladder for the rotational spectra of diatomic molecules. This finds application is many different fields. Many of the transitions fall in the far infrared region and millimetre regions of the spectrum. A beautiful example is the carbon monoxide molec ...
... and this results in the characteristic rotational ladder for the rotational spectra of diatomic molecules. This finds application is many different fields. Many of the transitions fall in the far infrared region and millimetre regions of the spectrum. A beautiful example is the carbon monoxide molec ...
Quantum Nonlinear Resonances in Atom Optics
... Long wave-length modes: Jacobi polynomials type of excitations Short wave-length modes: Phononic waves type of excitations (solved using Dyson's theory for oscillators chains with random springs) G. M. and Sh. Fishman, PRL 2004; PRE 2004. ...
... Long wave-length modes: Jacobi polynomials type of excitations Short wave-length modes: Phononic waves type of excitations (solved using Dyson's theory for oscillators chains with random springs) G. M. and Sh. Fishman, PRL 2004; PRE 2004. ...
Chemistry 4021/8021 Computational Chemistry 3/4 Credits Spring
... 1.146 for NiC and CO, respectively, and I decided that this was good enough (using a much bigger basis set might have improved things, but I decided that that would cost too much). The CO stretching frequency for Ni(CO)4 was computed at the B98 level to be 2145 cm–1, which is 4% too high—about what ...
... 1.146 for NiC and CO, respectively, and I decided that this was good enough (using a much bigger basis set might have improved things, but I decided that that would cost too much). The CO stretching frequency for Ni(CO)4 was computed at the B98 level to be 2145 cm–1, which is 4% too high—about what ...
Charge Transfer in Collisions of Ions with atoms and - Indico
... Section 2. The dynamics of ion-atom collisions in an adiabatic representation. Ions and atoms are quantum particles and a fully quantum mechanical model is required to treat the dynamics of electron capture processes in a collision. When the centre of mass (CM) energy is of the order of a few hundr ...
... Section 2. The dynamics of ion-atom collisions in an adiabatic representation. Ions and atoms are quantum particles and a fully quantum mechanical model is required to treat the dynamics of electron capture processes in a collision. When the centre of mass (CM) energy is of the order of a few hundr ...
TDDFT as a tool in chemistry and biochemistry
... 1. Solution of the electronic Schrödinger equation for fix nuclear coordinates ! ...
... 1. Solution of the electronic Schrödinger equation for fix nuclear coordinates ! ...
Photodissociation Dynamics R. Schinke
... hv or h̄ω. The energy dependence of tot , especially the occurence of progressions of sharp structures with more or less constant energy spacings, reveals information about the shape of the potential near the FC region, where the molecule is still bound. 2. The Raman spectrum, i.e., the dispersed s ...
... hv or h̄ω. The energy dependence of tot , especially the occurence of progressions of sharp structures with more or less constant energy spacings, reveals information about the shape of the potential near the FC region, where the molecule is still bound. 2. The Raman spectrum, i.e., the dispersed s ...
Condensed Plasmoids – The Intermediate State of LENR
... 4. Ab Initio Simulations of CP and Numerical Results Based on the theory above the author is undertaking ab initio (i.e. derived only from first principles) quantummechanical simulations of CPs. This is the subject of ongoing research. The goal is to obtain the quantitative properties of CP, such as ...
... 4. Ab Initio Simulations of CP and Numerical Results Based on the theory above the author is undertaking ab initio (i.e. derived only from first principles) quantummechanical simulations of CPs. This is the subject of ongoing research. The goal is to obtain the quantitative properties of CP, such as ...
Chapter 13 Spectroscopy NMR, IR, MS, UV-Vis
... against the field), those fields would affect the effective field felt by the hydrogen being measured. In the high energy state they would oppose (reduce) the field and in the low energy state reinforce (increase) the field. Thus a neighboring hydrogen would cause another hydrogen to feel two fields ...
... against the field), those fields would affect the effective field felt by the hydrogen being measured. In the high energy state they would oppose (reduce) the field and in the low energy state reinforce (increase) the field. Thus a neighboring hydrogen would cause another hydrogen to feel two fields ...
View
... The relativistic effects which need to be included in the treatment of an atom as heavy as uranium were taken into account using the second-order Douglas–Kroll–Hess Hamiltonian. The scalar part of this Hamiltonian was used in the generation of the CASSCF wavefunction. Spin–orbit (SO) coupling was inc ...
... The relativistic effects which need to be included in the treatment of an atom as heavy as uranium were taken into account using the second-order Douglas–Kroll–Hess Hamiltonian. The scalar part of this Hamiltonian was used in the generation of the CASSCF wavefunction. Spin–orbit (SO) coupling was inc ...
AstronomicalSpectroscopy
... Quick Time™ and a TIFF (U nc ompres s ed) dec ompres s or are needed to see this picture. ...
... Quick Time™ and a TIFF (U nc ompres s ed) dec ompres s or are needed to see this picture. ...
Harmonic Oscillator Physics
... Once again, we can plot the first few wavefunctions (see Figure 9.1), and as we increase in energy, we see a pattern similar to the infinite square well case (note that for the harmonic oscillator, we start with n = 0 as the ground state rather than 1). 5 of 10 ...
... Once again, we can plot the first few wavefunctions (see Figure 9.1), and as we increase in energy, we see a pattern similar to the infinite square well case (note that for the harmonic oscillator, we start with n = 0 as the ground state rather than 1). 5 of 10 ...
Mathcad - CO Rotational States.
... vs frequency since the absorbance is log(P 0 /P), which equals γd/2.303. ...
... vs frequency since the absorbance is log(P 0 /P), which equals γd/2.303. ...
Franck–Condon principle
The Franck–Condon principle is a rule in spectroscopy and quantum chemistry that explains the intensity of vibronic transitions. Vibronic transitions are the simultaneous changes in electronic and vibrational energy levels of a molecule due to the absorption or emission of a photon of the appropriate energy. The principle states that during an electronic transition, a change from one vibrational energy level to another will be more likely to happen if the two vibrational wave functions overlap more significantly.