Geometric phase effects on transition-state resonances and bound vibrational states of H3 via a time-dependent wavepacket method

1997 ◽  
Vol 93 (5) ◽  
pp. 819-824 ◽  
Author(s):  
A. J. C. Varandas ◽  
H. G. Yu
Keyword(s):  
Transition State ◽  
Geometric Phase ◽  
Time Dependent ◽  
Vibrational States

Geometric Phase in a Time-Dependent Coupled Atom-Heteronuclear-Molecule Condensate

2011 ◽  
Vol 50 (6) ◽  
pp. 1719-1725
Author(s):  
An-Ling Wang ◽  
Fu-Ping Liu ◽  
Zhao-Xian Yu
Keyword(s):  
Geometric Phase ◽  
Time Dependent

scholarly journals Time-dependent communication between multiple amino acids during protein folding

2021 ◽  
Vol 12 (16) ◽  
pp. 5944-5951
Author(s):  
Song-Ho Chong ◽  
Sihyun Ham
Keyword(s):  
Amino Acids ◽  
Protein Folding ◽  
Transition State ◽  
Time Dependent ◽  
Transition Path ◽  
Contact Formation ◽  
Molecular Origin

Cooperativity in contact formation among multiple amino acids starts to develop upon entering the folding transition path and attains a maximum at the folding transition state, providing the molecular origin of the two-state folding behavior.

The Importance of Anharmonicity of The Vibrational Excited States in Chemical Kinetics

1975 ◽  
Vol 53 (20) ◽  
pp. 3069-3074 ◽  
Author(s):  
Jan Bron
Keyword(s):  
Transition State ◽  
Excited States ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Vibrational States ◽  
Vibrational Anharmonicity ◽  
Kinetic Isotope ◽  
Large Correction ◽  
Lower Temperature ◽  
Lower Temperature Region

The corrections to rate constants for an harmonicity of vibrational excited states have been evaluated over the temperature range of 200–1100 K. The reaction O2 + X, where X is H or D, has been chosen as the model system. Only the influence of vibrational anharmonicity of the triatomic transition state has been determined. Two geometric shapes for the transition state, bent and isosceles configurations, have been investigated in detail by the bond order method.It is found that the correction can be large, depending upon the geometry and force field of the transition state and the temperature. The magnitude of the correction for anharmonicity of the vibrational excited states depends mainly, at a particular temperature, on the strength of the O—X bond in the transition state. In the case of a large correction, anharmonicity may lead to a nonlinear Arrhenius plot.Because of cancellation effects, the correction for anharmonicity of the excited vibrational states in kinetic isotope effects can be ignored in the lower temperature region. It has also been found that anharmonicity of the vibrational groundstate can explain unexpected large isotope effects.

QUANTUM DYNAMICS OF WAVE PACKET IN HARMONIC POTENTIAL

2005 ◽  
Vol 19 (24) ◽  
pp. 3745-3754
Author(s):  
ZHAN-NING HU ◽  
CHANG SUB KIM
Keyword(s):  
Schrödinger Equation ◽  
Wave Packet ◽  
Quantum Dynamics ◽  
Schrodinger Equation ◽  
Analytic Solution ◽  
Nonlinear Differential Equations ◽  
Time Dependent ◽  
Dimensional System ◽  
Two Dimensional ◽  
Vibrational States

In this paper, the analytic solution of the time-dependent Schrödinger equation is obtained for the wave packet in two-dimensional oscillator potential. The quantum dynamics of the wave packet is investigated based on this analytic solution. To our knowledge, this is the first time we solve, analytically and exactly this kind of time-dependent Schrödinger equation in a two-dimensional system, in which the Gaussian parameters satisfy the coupled nonlinear differential equations. The coherent states and their rotations of the system are discussed in detail. We find also that this analytic solution includes four kinds of modes of the evolutions for the wave packets: rigid, rotational, vibrational states and a combination of the rotation and vibration without spreading.

scholarly journals Exact time-dependent decoherence factor and its adiabatic classical limit

2003 ◽  
Vol 81 (10) ◽  
pp. 1185-1191
Author(s):  
J -Q Shen ◽  
P Chen ◽  
H Mao
Keyword(s):  
Invariant Theory ◽  
Geometric Phase ◽  
Classical Limit ◽  
Unitary Transformation ◽  
Time Dependent ◽  
Quantum Decoherence ◽  
Dynamical Models ◽  
Complete Set ◽  
General Time ◽  
03.65 Ge

The present paper finds the complete set of exact solutions of the general time-dependent dynamical models for quantum decoherence, by making use of the Lewis–Riesenfeld invariant theory and the invariant-related unitary transformation formulation. Based on this, the general explicit expression for the decoherence factor is then obtained and the adiabatic classical limit of an illustrative example is discussed. The result (i.e., the adiabatic classical limit) obtained in this paper is consistent with what is obtained by other authors, and furthermore we obtain more general results concerning time-dependent nonadiabatic quantum decoherence. It is shown that the invariant theory is appropriate for treating both the time-dependent quantum decoherence and the geometric phase factor. PACS Nos.: 03.65.Ge, 03.65.Bz

Invariants and geometric phase for systems with non-Hermitian time-dependent Hamiltonians

1992 ◽  
Vol 46 (7) ◽  
pp. 3626-3630 ◽  
Author(s):  
Xiao-Chun Gao ◽  
Jing-Bo Xu ◽  
Tie-Zheng Qian
Keyword(s):  
Geometric Phase ◽  
Time Dependent

Geometric Phase in a Time-Dependent Λ-Type Jaynes–Cummings Model

2009 ◽  
Vol 51 (3) ◽  
pp. 407-410 ◽  
Author(s):  
Qin Xian-Ming ◽  
Yu Zhao-Xian ◽  
Jiao Zhi-Yong ◽  
Xie Bing-Hao
Keyword(s):  
Geometric Phase ◽  
Time Dependent
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