A Method of Diatomics in Molecules. II. H and H3+1

Ellison, Frank O.; Huff, Norman T.; Patel, Jashbhai C.

doi:10.1021/ja00905a003

Cited by 133 publications

(42 citation statements)

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“…Indeed, the H 3 and H 3 molecules were the second systems (after H 2 O) treated by DIM by its founders [27], who later considered H n clusters as well [28]. It was demonstrated [27,29] that even the simplest DIM formulation, which implements the minimum basis set and neglects the overlap of atomic functions, gives quite reasonable results for the H 3 and H 3 molecules.…”

Section: Derivation Of An Analytical Potentialmentioning

confidence: 99%

“…It was demonstrated [27,29] that even the simplest DIM formulation, which implements the minimum basis set and neglects the overlap of atomic functions, gives quite reasonable results for the H 3 and H 3 molecules. Later, modi®ed versions of the DIM method were used to calculate multivalued [30] and reactive [31] PESs.…”

Section: Derivation Of An Analytical Potentialmentioning

confidence: 99%

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Modeling the H 5 + potential-energy surface: a first attempt

Prosmiti

Buchachenko

Villarreal

et al. 2001

Theoretical Chemistry Accounts: Theory, Computation, and Modeli

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Ab initio molecular electronic structure calculations are performed for H 5 at the QCISD(T) level of theory, using a correlation-consistent quadruple-zeta basis set. Structures, vibrational frequencies and thermochemical properties are evaluated for ten stationary points of the H 5 hypersurface and are compared with previous calculations. The features of the H 3 . . . H 2 interaction at intermediate and large intermolecular distances are also investigated. Furthermore, an analytical functional form for the potential-energy surface of H 5 is derived using a ®rst-order diatomics-in-molecule perturbation theory approach. Its topology is found to be qualitatively correct for the short-range interaction region.

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Section: Derivation Of An Analytical Potentialmentioning

confidence: 99%

Section: Derivation Of An Analytical Potentialmentioning

confidence: 99%

Modeling the H 5 + potential-energy surface: a first attempt

Prosmiti

Buchachenko

Villarreal

et al. 2001

Theoretical Chemistry Accounts: Theory, Computation, and Modeli

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show abstract

“…(6) to (10) is employed, rather than the dipole limit employed in the applications reported here, the spectral method and its implementation is generally applicable to both physical and chemical interactions. Evaluation of the spectral response matrix of Eqs.…”

Section: Concluding Remarks -General Implementation and Hedm Applimentioning

confidence: 99%

“…The general spectral method, which carries forward a program of study initiated some years ago by W. MofEtt [4] and developed and modified by others [5][6][7][8][9][10], employs a direct product of complete sets of atomic spectral eigenfunctions to represent the total adiabatic electronic wave functions. The representation of the electronic degrees of freedom obtained in this way is not symmetrical [11], and individual terms in the many-electron product basis are not explicitly antisymmetric in the electronic spin and spatial coordinates [12,13].…”

Section: Introductionmentioning

confidence: 99%

Spectral Theory of Physical and Chemical Binding: Aspects of Computational Implementation

Langhoff¹,

Boatz²,

Sheehy³

1998

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“…As such, it is equivalent to the Hamiltonians used by Micha [20] and by Miller and Orel [21]. We shall also discuss the "diatomics in molecules" (DIM) [22,23] procedure and, in general, systems with not only s but also p electrons. Quite notably, the differences between these two levels of approximation for potential energy surfaces can be well understood in terms of the dynamic symmetries revealed by the Hamiltonian constructed here.…”

Section: Introductionmentioning

confidence: 99%

An algebraic Hamiltonian for electronic and nuclear degrees of freedom based on the vector model

Holme

Levine

1988

Int J of Quantum Chemistry

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An approach which considers both nuclear and electronic motions for molecular systems is derived using algebraic techniques within the vector model. The dynamical symmetries of the Hamiltonian thus derived are examined and shown to account for the analytic diagonalizability of the LEPS level potential function for molecular systems. The initial application is to the H, collision system, demonstrating the ability of the model to treat systems without bound states. Extensions to more complicated systems are also considered, and these efforts allow for the determination of the algebraic source of the coupling in the "diatomics in molecules" (DIM) potential surface. In general, these terms in the DIM approach preclude analytical diagonaiization of the Hamiltonian, which may also be understood in terms of the dynamic symmetry of the corresponding algebraic description.

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A Method of Diatomics in Molecules. II. H and H₃⁺¹

Cited by 133 publications

References 0 publications

Modeling the H 5 + potential-energy surface: a first attempt

Modeling the H 5 + potential-energy surface: a first attempt

Spectral Theory of Physical and Chemical Binding: Aspects of Computational Implementation

An algebraic Hamiltonian for electronic and nuclear degrees of freedom based on the vector model

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