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...

पूर्ण विवरण

ग्रंथसूची विवरण
मुख्य लेखकों:	Pogrebnya, S, Richardson, A, Clary, D
स्वरूप:	Journal article
भाषा:	English
प्रकाशित:	2001

समान संसाधन

Quantum theory of four-atom reactions using arrangement channel hyperspherical coordinates: Formulation and application to OH+H-2<->H2O+H
द्वारा: Pogrebnya, S, और अन्य
प्रकाशित: (1997)

APPLICATION OF HYPERSPHERICAL COORDINATES TO 4-ATOM REACTIVE SCATTERING - H-2+CN-]H+HCN
द्वारा: Brooks, A, और अन्य
प्रकाशित: (1990)

AN ACCURATE CALCULATION OF THE GROUND-STATE ENERGY OF THE HELIUM ATOM AND THE HYDROGEN NEGATIVE-ION USING HYPERSPHERICAL COORDINATES
द्वारा: Frey, J, और अन्य
प्रकाशित: (1987)

COUPLED STATES CALCULATIONS ON VIBRATIONAL-RELAXATION OF N-2+ IN COLLISIONS WITH HE
द्वारा: Pogrebnya, S, और अन्य
प्रकाशित: (1994)

Quantum scattering calculations on chemical reactions
द्वारा: Althorpe, S, और अन्य
प्रकाशित: (2003)

The Hyperspherical Functions of a Derivative
द्वारा: Nenad Cakic, और अन्य
प्रकाशित: (2010-01-01)

A NEW METHOD FOR CALCULATING THE HYPERSPHERICAL FUNCTIONS FOR THE QUANTUM-MECHANICS OF 3 BODIES
द्वारा: Marsh, S, और अन्य
प्रकाशित: (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
द्वारा: Pogrebnya, S, और अन्य
प्रकाशित: (2000)

THE ROTATIONAL-VIBRATIONAL SPECTRUM OF SYMMETRICAL NONRIGID TRIATOMICS IN HYPERSPHERICAL COORDINATES - THE H-3+ MOLECULE
द्वारा: Bartlett, P, और अन्य
प्रकाशित: (1990)

Quantum study on the branching ratio of the reaction NO2+OH.
द्वारा: Williams, C, और अन्य
प्रकाशित: (2007)

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

Small-variance nonparametric clustering on the hypersphere
द्वारा: Straub, Julian, और अन्य
प्रकाशित: (2016)

Quantum stereodynamics of four-atom reactions: theory and application to H(2)+OH <-> H(2)O+H
द्वारा: Miranda, d, और अन्य
प्रकाशित: (1999)

Multi-Class Hypersphere Anomaly Detection Based on Edge Outlier Exposure Set and Margin
द्वारा: Min Gao, और अन्य
प्रकाशित: (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
द्वारा: Frey, J, और अन्य
प्रकाशित: (1985)

Hyperspherical Manifold for EEG Signals of Epileptic Seizures
द्वारा: Tahir Ahmad, और अन्य
प्रकाशित: (2012-01-01)

Ab initio rate constants from hyperspherical quantum scattering: application to H + CH4 --> H2 + CH3.
द्वारा: Kerkeni, B, और अन्य
प्रकाशित: (2004)

Application of the non-orthogonal laguerre-L2 basis to the calculation of electron-helium scattering at intermediate energy
द्वारा: Agus Kartono,, और अन्य
प्रकाशित: (2013)

Ab Initio rate constants from hyperspherical quantum scattering: Application to H+C2H6 and H+CH3OH
द्वारा: Kerkenl, B, और अन्य
प्रकाशित: (2004)

Ab initio rate constants from hyperspherical quantum scattering: application to H+C2H6 and H+CH3OH.
द्वारा: Kerkeni, B, और अन्य
प्रकाशित: (2004)

New Characterizations of Hyperspheres and Spherical Hypercylinders in Euclidean Space
द्वारा: Nasser Bin Turki, और अन्य
प्रकाशित: (2024-01-01)

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

Solution of the Percus-Yevick equation for hard hyperspheres in even dimensions.
द्वारा: Adda-Bedia, M, और अन्य
प्रकाशित: (2008)

Basis Set Calculations of Heavy Atoms
द्वारा: Mikhail G. Kozlov, और अन्य
प्रकाशित: (2024-01-01)

Natural Orbitals and Targeted Non-Orthogonal Orbital Sets for Atomic Hyperfine Structure Multiconfiguration Calculations
द्वारा: Mingxuan Ma, और अन्य
प्रकाशित: (2024-05-01)

Gaussian basis sets for molecular calculations /
द्वारा: Huzinaga, S.
प्रकाशित: (1984)

A full-dimensional quantum dynamical study of vibrational relaxation in H-2+H-2
द्वारा: Pogrebnya, S, और अन्य
प्रकाशित: (2002)

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

Quantum dynamics of chemical reactions.
द्वारा: Clary, D
प्रकाशित: (2008)

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

RATE-CONSTANT CALCULATIONS ON THE C+ +HCL REACTION
द्वारा: Dateo, C, और अन्य
प्रकाशित: (1989)

Deep Self-Supervised Diversity Promoting Learning on Hierarchical Hyperspheres for Regularization
द्वारा: Youngsung Kim, और अन्य
प्रकाशित: (2023-01-01)

Quantum theory of chemical reaction dynamics
द्वारा: Clary, D
प्रकाशित: (1998)

Chemistry. Geometric phase in chemical reactions.
द्वारा: Clary, D
प्रकाशित: (2005)

CHEMICAL-REACTIONS - SOLUTIONS TO SIMPLEST SYSTEMS
द्वारा: Clary, D
प्रकाशित: (1990)

Nested-sphere description of the N-level Chern number and the generalized Bloch hypersphere
द्वारा: Cameron J. D. Kemp, और अन्य
प्रकाशित: (2022-05-01)

Chemical properties and reactions : a basis for the study of chemical principles/
द्वारा: Cole, A. R. H. (Andrew Reginald Howard), 1924-, और अन्य
प्रकाशित: (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
द्वारा: Frey, J, और अन्य
प्रकाशित: (1985)

REDUCED-DIMENSION QUANTUM CALCULATIONS FOR MOLECULE-SURFACE REACTIONS
द्वारा: Munn, N, और अन्य
प्रकाशित: (1995)

QUANTUM CALCULATIONS ON THE RATE-CONSTANT FOR THE O + OH REACTION
द्वारा: Clary, D, और अन्य
प्रकाशित: (1984)