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...

Descrizione completa

Dettagli Bibliografici
Autori principali:	Pogrebnya, S, Richardson, A, Clary, D
Natura:	Journal article
Lingua:	English
Pubblicazione:	2001

Documenti analoghi

Quantum theory of four-atom reactions using arrangement channel hyperspherical coordinates: Formulation and application to OH+H-2<->H2O+H
di: Pogrebnya, S, et al.
Pubblicazione: (1997)

APPLICATION OF HYPERSPHERICAL COORDINATES TO 4-ATOM REACTIVE SCATTERING - H-2+CN-]H+HCN
di: Brooks, A, et al.
Pubblicazione: (1990)

AN ACCURATE CALCULATION OF THE GROUND-STATE ENERGY OF THE HELIUM ATOM AND THE HYDROGEN NEGATIVE-ION USING HYPERSPHERICAL COORDINATES
di: Frey, J, et al.
Pubblicazione: (1987)

COUPLED STATES CALCULATIONS ON VIBRATIONAL-RELAXATION OF N-2+ IN COLLISIONS WITH HE
di: Pogrebnya, S, et al.
Pubblicazione: (1994)

Quantum scattering calculations on chemical reactions
di: Althorpe, S, et al.
Pubblicazione: (2003)

The Hyperspherical Functions of a Derivative
di: Nenad Cakic, et al.
Pubblicazione: (2010-01-01)

A NEW METHOD FOR CALCULATING THE HYPERSPHERICAL FUNCTIONS FOR THE QUANTUM-MECHANICS OF 3 BODIES
di: Marsh, S, et al.
Pubblicazione: (1982)

Quantum scattering and quasi-classical trajectory calculations for the H(2)+OH reversible arrow H(2)O+H reaction on a new potential surface
di: Pogrebnya, S, et al.
Pubblicazione: (2000)

THE ROTATIONAL-VIBRATIONAL SPECTRUM OF SYMMETRICAL NONRIGID TRIATOMICS IN HYPERSPHERICAL COORDINATES - THE H-3+ MOLECULE
di: Bartlett, P, et al.
Pubblicazione: (1990)

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

Random walk over a hypersphere
di: J. M. C. Joshi
Pubblicazione: (1985-01-01)

Small-variance nonparametric clustering on the hypersphere
di: Straub, Julian, et al.
Pubblicazione: (2016)

Quantum stereodynamics of four-atom reactions: theory and application to H(2)+OH <-> H(2)O+H
di: Miranda, d, et al.
Pubblicazione: (1999)

Multi-Class Hypersphere Anomaly Detection Based on Edge Outlier Exposure Set and Margin
di: Min Gao, et al.
Pubblicazione: (2024-07-01)

THE CALCULATION OF THE GROUND-STATE ENERGY OF WEAKLY BOUND VANDERWAALS TRIMERS USING THE METHOD OF HYPERSPHERICAL HARMONICS .2. NON-ADIABATIC CORRECTIONS
di: Frey, J, et al.
Pubblicazione: (1985)

Hyperspherical Manifold for EEG Signals of Epileptic Seizures
di: Tahir Ahmad, et al.
Pubblicazione: (2012-01-01)

Ab initio rate constants from hyperspherical quantum scattering: application to H + CH4 --> H2 + CH3.
di: Kerkeni, B, et al.
Pubblicazione: (2004)

Application of the non-orthogonal laguerre-L2 basis to the calculation of electron-helium scattering at intermediate energy
di: Agus Kartono,, et al.
Pubblicazione: (2013)

Ab Initio rate constants from hyperspherical quantum scattering: Application to H+C2H6 and H+CH3OH
di: Kerkenl, B, et al.
Pubblicazione: (2004)

Ab initio rate constants from hyperspherical quantum scattering: application to H+C2H6 and H+CH3OH.
di: Kerkeni, B, et al.
Pubblicazione: (2004)

New Characterizations of Hyperspheres and Spherical Hypercylinders in Euclidean Space
di: Nasser Bin Turki, et al.
Pubblicazione: (2024-01-01)

Analysis of crystallographic texture information by the hyperspherical harmonic expansion
di: Mason, Jeremy K. (Jeremy Kyle)
Pubblicazione: (2010)

Solution of the Percus-Yevick equation for hard hyperspheres in even dimensions.
di: Adda-Bedia, M, et al.
Pubblicazione: (2008)

Basis Set Calculations of Heavy Atoms
di: Mikhail G. Kozlov, et al.
Pubblicazione: (2024-01-01)

Natural Orbitals and Targeted Non-Orthogonal Orbital Sets for Atomic Hyperfine Structure Multiconfiguration Calculations
di: Mingxuan Ma, et al.
Pubblicazione: (2024-05-01)

Gaussian basis sets for molecular calculations /
di: Huzinaga, S.
Pubblicazione: (1984)

A full-dimensional quantum dynamical study of vibrational relaxation in H-2+H-2
di: Pogrebnya, S, et al.
Pubblicazione: (2002)

Antisymmetrization of the wave functions consisting of spin-isospin and hyperspherical parts
di: Margolin Lia Leon
Pubblicazione: (2024-01-01)

Quantum dynamics of chemical reactions.
di: Clary, D
Pubblicazione: (2008)

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

RATE-CONSTANT CALCULATIONS ON THE C+ +HCL REACTION
di: Dateo, C, et al.
Pubblicazione: (1989)

Deep Self-Supervised Diversity Promoting Learning on Hierarchical Hyperspheres for Regularization
di: Youngsung Kim, et al.
Pubblicazione: (2023-01-01)

Quantum theory of chemical reaction dynamics
di: Clary, D
Pubblicazione: (1998)

Chemistry. Geometric phase in chemical reactions.
di: Clary, D
Pubblicazione: (2005)

CHEMICAL-REACTIONS - SOLUTIONS TO SIMPLEST SYSTEMS
di: Clary, D
Pubblicazione: (1990)

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

Chemical properties and reactions : a basis for the study of chemical principles/
di: Cole, A. R. H. (Andrew Reginald Howard), 1924-, et al.
Pubblicazione: (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
di: Frey, J, et al.
Pubblicazione: (1985)

REDUCED-DIMENSION QUANTUM CALCULATIONS FOR MOLECULE-SURFACE REACTIONS
di: Munn, N, et al.
Pubblicazione: (1995)

QUANTUM CALCULATIONS ON THE RATE-CONSTANT FOR THE O + OH REACTION
di: Clary, D, et al.
Pubblicazione: (1984)