scholarly journals A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C2H3

2017 ◽  
Vol 146 (22) ◽  
pp. 224307 ◽  
Author(s):  
Hua-Gen Yu ◽  
Hongwei Song ◽  
Minghui Yang
Keyword(s):  
Quantum Dynamics ◽  
Tunneling Splitting ◽  
Vinyl Radical ◽  
Rovibrational States

ROVIBRATIONAL BOUND STATES OF THE Ar2Ne COMPLEX

2013 ◽  
Vol 12 (01) ◽  
pp. 1250107 ◽  
Author(s):  
BENHUI YANG ◽  
BILL POIRIER
Keyword(s):  
Quantum Dynamics ◽  
Bound States ◽  
Energy Levels ◽  
Effective Potentials ◽  
Spectral Transform ◽  
Physical Insight ◽  
Rovibrational States ◽  
Three Body ◽  
Massive Parallelization ◽  
Variable Representation

We report exact quantum dynamics calculations of the eigenstate energy levels for the bound rovibrational states of the Ar2Ne complex, across the range of J values for which such states are observed (J = 0–35). All calculations have been carried out using the ScalIT suite of parallel codes. These codes employ a combination of highly efficient methods, including phase-space optimized discrete variable representation, optimal separable basis, and preconditioned inexact spectral transform (PIST) methods, together with an effective massive parallelization scheme. The Ar2Ne energy levels were computed using a pair-wise Aziz potential plus a three-body correction, in Jacobi co-ordinates. Effective potentials for the radial co-ordinates are constructed, which reveal important physical insight into the two distinct dissociation pathways, Ar2Ne → NeAr + Ar and Ar2Ne → Ar2 + Ne . A calculation of the bound vibrational (J = 0) levels, computed using the Tang–Toennies potential, is also performed for comparison with results from the previous literature.

Rovibrational quantum dynamics of the vinyl radical and its deuterated isotopologues

2019 ◽  
Vol 21 (7) ◽  
pp. 3453-3472 ◽  
Author(s):  
Jan Šmydke ◽  
Csaba Fábri ◽  
János Sarka ◽  
Attila G. Császár
Keyword(s):  
Quantum Dynamics ◽  
Vibrational States ◽  
Vinyl Radical

Rotational–vibrational states up to 3200 cm−1, beyond the highest-lying stretching fundamental, are computed variationally for the vinyl radical (VR), H2CβCαH, and the following deuterated isotopologues of VR: CH2CD, CHDCH, and CD2CD.

scholarly journals The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations

2004 ◽  
Vol 121 (19) ◽  
pp. 9207-9210 ◽  
Author(s):  
Maurı́cio D. Coutinho-Neto ◽  
Alexandra Viel ◽  
Uwe Manthe
Keyword(s):  
Ground State ◽  
Quantum Dynamics ◽  
Tunneling Splitting

Tunneling Splitting of Energy Levels and Rotational Constants in the Vinyl Radical C2H3†

2006 ◽  
Vol 110 (16) ◽  
pp. 5430-5435 ◽  
Author(s):  
Gennady V. Mil'nikov ◽  
Toshimasa Ishida ◽  
Hiroki Nakamura
Keyword(s):  
Energy Levels ◽  
Rotational Constants ◽  
Tunneling Splitting ◽  
Vinyl Radical

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.

THE NOTHING THAT REALLY IS!

2016 ◽  
Vol 12 (1) ◽  
pp. 4172-4177
Author(s):  
Abdul Malek
Keyword(s):  
Quantum Dynamics ◽  
Theoretical Physics ◽  
Historical Evolution ◽  
Proper Understanding ◽  
Physical Universe ◽  
Wave Particle Duality ◽  
Negative Effect ◽  
Materialist Interpretation

The denial of the existence of contradiction is at the root of all idealism in epistemology and the cause for alienations.  This alienation has become a hindrance for the understanding of the nature and the historical evolution mathematics itself and its role as an instrument in the enquiry of the physical universe (1). A dialectical materialist approach incorporating  the role of the contradiction of the unity of the opposites, chance and necessity etc., can provide a proper understanding of the historical evolution of mathematics and  may ameliorate  the negative effect of the alienation in modern theoretical physics and cosmology. The dialectical view also offers a more plausible materialist interpretation of the bewildering wave-particle duality in quantum dynamics (2).

Classical and Quantum Dynamics

1994 ◽  
Author(s):  
Walter Dittrich ◽  
Martin Reuter
Keyword(s):  
Quantum Dynamics
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