Non-orthogonal basis sets for hyperspherical coordinate calculations on chemical reactions

Non-orthogonal basis sets for hyperspherical coordinate calculations on chemical reactions

In quantum reactive scattering calculations using hyperspherical coordinates a problem can arise in calculating Hamiltonian matrix elements between non-orthogonal basis functions from different reaction arrangement channels. The calculation of these matrix elements is considered here. It is shown th...

Disgrifiad llawn

Manylion Llyfryddiaeth
Prif Awduron:	Pogrebnya, S, Richardson, A, Clary, D
Fformat:	Journal article
Iaith:	English
Cyhoeddwyd:	2001

Eitemau Tebyg

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gan: Pogrebnya, S, et al.
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gan: Brooks, A, et al.
Cyhoeddwyd: (1990)

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gan: Frey, J, et al.
Cyhoeddwyd: (1987)

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gan: Pogrebnya, S, et al.
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gan: Althorpe, S, et al.
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gan: Nenad Cakic, et al.
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gan: Marsh, S, et al.
Cyhoeddwyd: (1982)

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gan: Pogrebnya, S, et al.
Cyhoeddwyd: (2000)

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gan: Bartlett, P, et al.
Cyhoeddwyd: (1990)

Quantum study on the branching ratio of the reaction NO2+OH.
gan: Williams, C, et al.
Cyhoeddwyd: (2007)

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gan: J. M. C. Joshi
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Small-variance nonparametric clustering on the hypersphere
gan: Straub, Julian, et al.
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gan: Miranda, d, et al.
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gan: Frey, J, et al.
Cyhoeddwyd: (1985)

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gan: Tahir Ahmad, et al.
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gan: Kerkeni, B, et al.
Cyhoeddwyd: (2004)

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gan: Agus Kartono,, et al.
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gan: Kerkenl, B, et al.
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Ab initio rate constants from hyperspherical quantum scattering: application to H+C2H6 and H+CH3OH.
gan: Kerkeni, B, et al.
Cyhoeddwyd: (2004)

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gan: Mason, Jeremy K. (Jeremy Kyle)
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gan: Adda-Bedia, M, et al.
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gan: Mikhail G. Kozlov, et al.
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gan: Mingxuan Ma, et al.
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Gaussian basis sets for molecular calculations /
gan: Huzinaga, S.
Cyhoeddwyd: (1984)

A full-dimensional quantum dynamical study of vibrational relaxation in H-2+H-2
gan: Pogrebnya, S, et al.
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Antisymmetrization of the wave functions consisting of spin-isospin and hyperspherical parts
gan: Margolin Lia Leon
Cyhoeddwyd: (2024-01-01)

Quantum dynamics of chemical reactions.
gan: Clary, D
Cyhoeddwyd: (2008)

NEW TYPE OF ROTATIONAL BASIS FUNCTION FOR QUANTUM-MECHANICAL MOLECULAR COLLISION CALCULATIONS
gan: Clary, D
Cyhoeddwyd: (1983)

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gan: Dateo, C, et al.
Cyhoeddwyd: (1989)

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gan: Youngsung Kim, et al.
Cyhoeddwyd: (2023-01-01)

Quantum theory of chemical reaction dynamics
gan: Clary, D
Cyhoeddwyd: (1998)

Chemistry. Geometric phase in chemical reactions.
gan: Clary, D
Cyhoeddwyd: (2005)

CHEMICAL-REACTIONS - SOLUTIONS TO SIMPLEST SYSTEMS
gan: Clary, D
Cyhoeddwyd: (1990)

Nested-sphere description of the N-level Chern number and the generalized Bloch hypersphere
gan: Cameron J. D. Kemp, et al.
Cyhoeddwyd: (2022-05-01)

Chemical properties and reactions : a basis for the study of chemical principles/
gan: Cole, A. R. H. (Andrew Reginald Howard), 1924-, et al.
Cyhoeddwyd: (1978)

THE CALCULATION OF THE GROUND-STATE ENERGY OF WEAKLY BOUND VANDERWAALS TRIMERS USING THE METHOD OF HYPERSPHERICAL HARMONICS .1. THE BORN-OPPENHEIMER AND ADIABATIC APPROXIMATIONS
gan: Frey, J, et al.
Cyhoeddwyd: (1985)

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gan: Munn, N, et al.
Cyhoeddwyd: (1995)

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gan: Clary, D, et al.
Cyhoeddwyd: (1984)