Quantum Dynamical Calculation of Bound Rovibrational States of HO2 up to Largest Possible Total Angular Momentum, J ≤ 130

2013 ◽  
Vol 117 (32) ◽  
pp. 7280-7297 ◽  
Author(s):  
Corey Petty ◽  
Wenwu Chen ◽  
Bill Poirier
Keyword(s):  
Angular Momentum ◽  
Total Angular Momentum ◽  
Quantum Dynamical ◽  
Dynamical Calculation ◽  
Rovibrational States

Nuclear–nuclear correlation function from non-Born–Oppenheimer calculations of diatomic rovibrational states with total angular momentum equal to two (N = 2). Charge asymmetry in HD

2016 ◽  
Vol 114 (10) ◽  
pp. 1634-1643 ◽  
Author(s):  
Keith Jones ◽  
Martin Formanek ◽  
Rahik Mazumder ◽  
Nikita Kirnosov ◽  
Ludwik Adamowicz
Keyword(s):  
Correlation Function ◽  
Angular Momentum ◽  
Total Angular Momentum ◽  
Charge Asymmetry ◽  
Rovibrational States

QUANTUM DYNAMICAL CALCULATION OF ALL ROVIBRATIONAL STATES OF HO2 FOR TOTAL ANGULAR MOMENTUM J = 0–10

2010 ◽  
Vol 09 (02) ◽  
pp. 435-469 ◽  
Author(s):  
WENWU CHEN ◽  
BILL POIRIER
Keyword(s):  
Angular Momentum ◽  
Quantum Dynamics ◽  
Bound States ◽  
Total Angular Momentum ◽  
Energy Levels ◽  
Rigid Rotor ◽  
Spectral Transform ◽  
Software Modules ◽  
Rovibrational States ◽  
Rotor Model

The energy levels and wavefunctions for all rovibrational bound states of HO2 are systematically computed, for all total angular momentum values J = 0–10. The calculations are performed using ScalIT, a suite of software modules designed to enable quantum dynamics and related calculations to be performed on massively parallel computing architectures. This is the first-ever application of ScalIT to a real (and very challenging) molecular application. The codes, and in particular, the algorithms (optimal separable basis, preconditioned inexact spectral transform, phase space optimized discrete variable representation basis) are so efficient that in fact, the entire calculation can be performed on a single CPU — although parallel scalability over a small number of CPUs is also evaluated, and found to be essentially perfect in this regime. For the lowest 11 vibrational states, the rotational levels for J = 0–10 fit fairly well to a rigid rotor model, with all vibrational-state-dependent rotational constants, B eff (v), close to values obtained from a previous calculation for J = 0 and 1 [J Chem Phys107:2705, 1997]. However, comparatively larger discrepancies with the rigid-rotor model are found at the higher J values, manifesting in the observed K-splitting (along the O–O bond) of rovibrational levels. This supports earlier work [J Chem Phys113:11055, 2000] suggesting that Coriolis coupling is quite important for this system.

scholarly journals Total Angular Momentum Dichroism of the Terahertz Vortex Beams at the Antiferromagnetic Resonances

2021 ◽  
Vol 126 (15) ◽  
Author(s):  
A. A. Sirenko ◽  
P. Marsik ◽  
L. Bugnon ◽  
M. Soulier ◽  
C. Bernhard ◽  
...  
Keyword(s):  
Angular Momentum ◽  
Total Angular Momentum ◽  
Vortex Beams

Determination of the total angular momentum of a paraxial beam

2008 ◽  
Vol 78 (5) ◽  
Author(s):  
Gabriel Molina-Terriza
Keyword(s):  
Angular Momentum ◽  
Total Angular Momentum

The continuation in total angular momentum of partial-wave scattering amplitudes for particles with spin

1963 ◽  
Vol 25 (3) ◽  
pp. 325-339 ◽  
Author(s):  
Francesco Calogero ◽  
John M Charap ◽  
Euan J Squires
Keyword(s):  
Angular Momentum ◽  
Scattering Amplitudes ◽  
Partial Wave ◽  
Wave Scattering ◽  
Total Angular Momentum

SYMMETRY DECOUPLING IN LINEAR ALGEBRAIC VARIATIONAL SCATTERING PROBLEMS

1995 ◽  
Vol 06 (01) ◽  
pp. 105-121
Author(s):  
MEISHAN ZHAO
Keyword(s):  
Angular Momentum ◽  
Variational Principle ◽  
Total Angular Momentum ◽  
Numerical Calculations ◽  
Quantum Mechanical ◽  
Matrix Elements ◽  
Scattering Problems ◽  
Identical Particles ◽  
Generalized Newton

This paper discusses the symmetry decoupling in quantum mechanical algebraic variational scattering calculations by the generalized Newton variational principle. Symmetry decoupling for collisions involving identical particles is briefly discussed. Detailed discussion is given to decoupling from evaluation of matrix elements with nonzero total angular momentum. Example numerical calculations are presented for BrH2 and DH2 systems to illustrate accuracy and efficiency.

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