scholarly journals Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde

2009 ◽  
Vol 131 (22) ◽  
pp. 224109 ◽  
Author(s):  
Thorsten Hammer ◽  
Mauricio D. Coutinho-Neto ◽  
Alexandra Viel ◽  
Uwe Manthe
Keyword(s):  
Time Dependent ◽  
Vibrational States ◽  
Tunneling Splittings ◽  
Theoretical Considerations

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.

The effect of the nuclear motion on harmonic spectral structure

2019 ◽  
Vol 33 (17) ◽  
pp. 1950186 ◽  
Author(s):  
Cai-Ping Zhang ◽  
Chang-Long Xia ◽  
Xiang-Yang Miao
Keyword(s):  
Vibrational State ◽  
Electronic States ◽  
Time Dependent ◽  
Symmetric System ◽  
Nuclear Motion ◽  
Spectral Structure ◽  
Vibrational States ◽  
Coupling Region ◽  
Electronic Distribution ◽  
Even Harmonics

The harmonic emissions from hydrogen molecular ion at different initial vibrational states have been simulated by numerically solving the time-dependent Schrödinger equation. The results show that the nuclear motion exhibits different effects on the spectral structure for different vibrational states. For lower vibrational state, the odd harmonics experience obvious harmonic shifting; however, for higher vibrational state, the even harmonics are emitted from the symmetric system due to the asymmetric electronic distribution in the coupling region of two lowest electronic states.

Theoretical considerations for time-dependent transient scattering

Radio Science ◽  
1986 ◽  
Vol 21 (2) ◽  
pp. 192-202 ◽  
Author(s):  
Dan Censor
Keyword(s):  
Time Dependent ◽  
Transient Scattering ◽  
Theoretical Considerations

scholarly journals Theoretical characterization of intermolecular vibrational states through the multi-configuration time dependent Hartree approach: The He2,3ICl clusters

2011 ◽  
Vol 135 (24) ◽  
pp. 244309 ◽  
Author(s):  
Álvaro Valdés ◽  
Rita Prosmiti ◽  
Pablo Villarreal ◽  
Gerardo Delgado-Barrio
Keyword(s):  
Time Dependent ◽  
Vibrational States ◽  
Theoretical Characterization

Ground state potential energy surface, 3D time-dependent intramolecular dynamics and vibrational states of the N2H+ molecular ion

1998 ◽  
Vol 285 (1-2) ◽  
pp. 41-48 ◽  
Author(s):  
S Mahapatra ◽  
R Vetter ◽  
Ch Zuhrt ◽  
H.T Nguyen ◽  
Th Ritschel ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ground State ◽  
Energy Surface ◽  
Time Dependent ◽  
Vibrational States ◽  
Intramolecular Dynamics ◽  
Molecular Ion ◽  
State Potential
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