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Molecules triatomic molecule

Heller E J 1978 Photofragmentation of symmetric triatomic molecules Time dependent pictured. Chem. Phys. 68 3891... [Pg.280]

Feit M D and Fleck J A Jr 1983 Solution of the Schrddinger equation by a spectral method, energy levels of triatomic molecules J. Chem. Phys. 78 301-8... [Pg.1004]

Bade Z and Light J C 1986 Highly exdted vibrational levels of floppy triatomic molecules—a discrete variable representation—distributed Gaussian-basis approach J. Chem. Phys. 85 4594... [Pg.2325]

We employ the general scheme presented above as a starting point in our discussion of various approaches for handling the R-T effect in triatomic molecules. We And it reasonable to classify these approaches into three categories according to the level of sophistication at which various aspects of the problem are handled. We call them (1) minimal models (2) pragmatic models (3) benchmark treatments. The criterions for such a classification are given in Table I. [Pg.489]

The situation in singlet A electronic states of triatomic molecules with linear equilibrium geometry is presented in Figme 2. This vibronic structure can be interpreted in a completely analogous way as above for n species. Note that in A electronic states there is a single unique level for K =, but for each other K 0 series there are two levels with a unique character. [Pg.492]

Figure 3. Low-energy vibronic spectrum in a. 11 electronic state of a linear triatomic molecule, computed for various values of the Renner parameter e and spin-orbit constant Aso (in cm ). The spectrum shown in the center of figure (e = —0.17, A o = —37cm ) corresponds to the A TT state of NCN [28,29]. The zero on the energy scale represents the minimum of the potential energy surface. Solid lines A = 0 vibronic levels dashed lines K = levels dash-dotted lines K = 1 levels dotted lines = 3 levels. Spin-vibronic levels are denoted by the value of the corresponding quantum number P P = Af - - E note that E is in this case spin quantum number),... Figure 3. Low-energy vibronic spectrum in a. 11 electronic state of a linear triatomic molecule, computed for various values of the Renner parameter e and spin-orbit constant Aso (in cm ). The spectrum shown in the center of figure (e = —0.17, A o = —37cm ) corresponds to the A TT state of NCN [28,29]. The zero on the energy scale represents the minimum of the potential energy surface. Solid lines A = 0 vibronic levels dashed lines K = levels dash-dotted lines K = 1 levels dotted lines = 3 levels. Spin-vibronic levels are denoted by the value of the corresponding quantum number P P = Af - - E note that E is in this case spin quantum number),...
Figure 5, Low-eriergy vibronic spectrum in a electronic state of a linear triatomic molecule. The parameter c determines the magnitude of splitting of adiabatic bending potential curves, is the spin-orbit coupling constant, which is assumed to be positive. The zero on the... Figure 5, Low-eriergy vibronic spectrum in a electronic state of a linear triatomic molecule. The parameter c determines the magnitude of splitting of adiabatic bending potential curves, is the spin-orbit coupling constant, which is assumed to be positive. The zero on the...
We find it convenient to reverse the historical ordering and to stait with (neatly) exact nonrelativistic vibration-rotation Hamiltonians for triatomic molecules. From the point of view of molecular spectroscopy, the optimal Hamiltonian is that which maximally decouples from each other vibrational and rotational motions (as well different vibrational modes from one another). It is obtained by employing a molecule-bound frame that takes over the rotations of the complete molecule as much as possible. Ideally, the only remaining motion observable in this system would be displacements of the nuclei with respect to one another, that is, molecular vibrations. It is well known, however, that such a program can be realized only approximately by introducing the Eckart conditions [38]. [Pg.502]

An alternative form of exact nonrelativistic vibration-rotation Hamiltonian for triatomic molecules (ABC) is that used by Handy, Carter (HC), and... [Pg.503]

In his classical paper, Renner [7] first explained the physical background of the vibronic coupling in triatomic molecules. He concluded that the splitting of the bending potential curves at small distortions of linearity has to depend on p, being thus mostly pronounced in H electronic state. Renner developed the system of two coupled Schrbdinger equations and solved it for H states in the harmonic approximation by means of the perturbation theory. [Pg.507]

The expressions for the rotational energy levels (i.e., also involving the end-over-end rotations, not considered in the previous works) of linear triatomic molecules in doublet and triplet II electronic states that take into account a spin orbit interaction and a vibronic coupling were derived in two milestone studies by Hougen [72,32]. In them, the isomorfic Hamiltonian was inboduced, which has later been widely used in treating linear molecules (see, e.g., [55]). [Pg.510]

T is a rotational angle, which determines the spatial orientation of the adiabatic electronic functions v / and )/ . In triatomic molecules, this orientation follows directly from symmetry considerations. So, for example, in a II state one of the elecbonic wave functions has its maximum in the molecular plane and the other one is perpendicular to it. If a treatment of the R-T effect is carried out employing the space-fixed coordinate system, the angle t appearing in Eqs. (53)... [Pg.520]

Thus the angle t plays the role analogous to that of the angle defining the orientation of the instantaneous molecular plane in triatomic molecules. Employing the relations (69) and (59) one obtains... [Pg.525]

In this case, the situation is essentially equivalent to that for triatomics molecules. (We shall always assume that Ur > uc the fommlas for the opposite case, Ur < uc, are obtained from those to be derived by interchanging simply... [Pg.535]


See other pages where Molecules triatomic molecule is mentioned: [Pg.97]    [Pg.97]    [Pg.274]    [Pg.386]    [Pg.475]    [Pg.479]    [Pg.479]    [Pg.482]    [Pg.493]    [Pg.503]    [Pg.504]    [Pg.506]    [Pg.512]    [Pg.515]    [Pg.521]    [Pg.524]    [Pg.533]    [Pg.536]    [Pg.542]    [Pg.553]    [Pg.556]    [Pg.577]   
See also in sourсe #XX -- [ Pg.437 ]




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A 3D Version of the Model and Its Application to Triatomic Molecules

Basis functions triatomic molecules

Benchmark handling, Renner-Teller effect triatomic molecules

Bent triatomic molecules

Bent triatomic molecules Hamiltonian

Bent triatomic molecules bonding

Bent triatomic molecules ozone

Bent triatomic molecules vibrational modes

Conical intersections triatomic molecules

Covalent Bonding III Triatomic Molecules Bond Angles

Diatomic and triatomic molecules

Direct molecular dynamics triatomic molecules

Dynamical symmetries triatomic molecules

For triatomic molecules

Hamiltonian for triatomic molecules

Harmonic oscillator triatomic molecules

Heteronuclear Diatomic and Triatomic Molecules

Hybridization scheme for linear triatomic molecules

In triatomic molecules and

Ionic Triatomic Molecules The Alkaline Earth Halides

Irreducible representations triatomic molecules

Kinetic energy operator triatomic molecules

Ligand group orbital approach triatomic molecules

Linear triatomic molecules and sp hybridization schemes

Linear triatomic molecules, Renner-Teller

Majorana operators triatomic molecules

Molecular orbital diagrams triatomic molecules

Molecular orbital theory triatomic molecules

Molecular shape triatomic molecule

Non-linear Triatomic Molecules

Periodic orbits triatomic molecules

Photodissociation of triatomic molecules

Pragmatic models, Renner-Teller effect triatomic molecules

Quantum numbers triatomic molecules

Reactions of O with Some Triatomic Molecules

Renner-Teller effect triatomic molecules

Rotation-vibration interactions linear triatomic molecules

Rovibrator coupling, triatomic molecules

Rydberg states in triatomic molecules

Schrodinger equation triatomic molecules

Spin-orbit coupling triatomic molecules

Symmetry operation Triatomic molecules

Triatomic Molecules and Anions

Triatomic Molecules and Sulfur Fluorides

Triatomic molecule general

Triatomic molecule linear

Triatomic molecule nonrigidity

Triatomic molecule symmetric

Triatomic molecule, decomposition

Triatomic molecule, photodissociation, initial

Triatomic molecule, vibration-rotation

Triatomic molecule, vibration-rotation Hamiltonians

Triatomic molecules

Triatomic molecules

Triatomic molecules Hamiltonian equations

Triatomic molecules analysis

Triatomic molecules and ions

Triatomic molecules and ions molecular orbitals

Triatomic molecules anharmonic force fields

Triatomic molecules benchmark handling

Triatomic molecules carbon dioxide

Triatomic molecules carbon monoxide

Triatomic molecules effective Hamiltonians

Triatomic molecules elements

Triatomic molecules expectation values

Triatomic molecules minimal models

Triatomic molecules minimization

Triatomic molecules nitrogen

Triatomic molecules nitrogen oxides

Triatomic molecules notations

Triatomic molecules permutational symmetry

Triatomic molecules pragmatic models

Triatomic molecules quantum reaction dynamics

Triatomic molecules symmetry

Triatomic molecules theoretical background

Triatomic molecules theoretical principles

Triatomic molecules three-dimensional algebraic models

Triatomic molecules valence electrons

Triatomic molecules vibrational motion

Triatomic molecules vibronic/spin-orbit coupling

Triatomic molecules, angular

Triatomic molecules, angular linear

Triatomic molecules, stretching vibrations

Unsymmetric Triatomic Molecules

Walsh triatomic molecule

Wave function Renner-Teller effect, triatomic molecules

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