scholarly journals Publisher’s Note: “Highly excited vibrational levels of methane up to 10 300 cm−1: Comparative study of variational methods” [J. Chem. Phys. 149, 124305 (2018)]

2018 ◽  
Vol 149 (15) ◽  
pp. 159901
Author(s):  
Andrei V. Nikitin ◽  
Alexander E. Protasevich ◽  
Michael Rey ◽  
Vladimir G. Tyuterev
Keyword(s):  
Comparative Study ◽  
Variational Methods ◽  
Chem Phys ◽  
Vibrational Levels

Highly excited vibrational levels of methane up to 10 300 cm−1: Comparative study of variational methods

2018 ◽  
Vol 149 (12) ◽  
pp. 124305 ◽  
Author(s):  
Andrei V. Nikitin ◽  
Alexander E. Protasevich ◽  
Michael Rey ◽  
Vladimir G. Tyuterev
Keyword(s):  
Comparative Study ◽  
Variational Methods ◽  
Vibrational Levels

Potential energy curve of N2 revisited

2011 ◽  
Vol 76 (4) ◽  
pp. 327-341 ◽  
Author(s):  
Vladimír Špirko ◽  
Xiangzhu Li ◽  
Josef Paldus
Keyword(s):  
Potential Energy ◽  
Chem Phys ◽  
Nitrogen Molecule ◽  
Basis Set ◽  
Basis Sets ◽  
Energy Curve ◽  
Vibrational Levels ◽  
Complete Basis Set ◽  
State Potential ◽  
Excellent Description

Recently generated ground state potential energy curves (PECs) for the nitrogen molecule, as obtained with the reduced multireference (RMR) coupled-cluster (CC) method with singles and doubles (RMR-CCSD), and its version corrected for the secondary triples RMR-CCSD(T), using cc-pVXZ basis sets with X = D, T, and Q, as well as the extrapolated complete basis set (cbs) limit (X. Li and J. Paldus: J. Chem. Phys. 2008, 129, 054104), are compared with both the highly accurate theoretical configuration interaction PEC of Gdanitz (Chem. Phys. Lett. 1998, 283, 253) and analytic PECs obtained by fitting an extensive set of experimental data (R. J. Le Roy et al.: J. Chem. Phys. 2006, 125, 164310). These results are analyzed using a morphing procedure based on the reduced potential curve (RPC) method of Jenč. It is found that an RPC fit of both theoretical potentials can be achieved with only a few parameters. The RMR PECs are found to provide an excellent description of experimentally available vibrational levels, but significantly deviate from those of Gdanitz’s PEC for highly stretched geometries, yet still do provide a qualitatively correct PECs that lie within the region delimited by Le Roy’s analytical PECs.

scholarly journals Phase Coherence in Multiple Pulse Optical Spectroscopy

1983 ◽  
Vol 2 (2) ◽  
pp. 37-51 ◽  
Author(s):  
Warren S. Warren ◽  
Ahmed H. Zewail
Keyword(s):  
Optical Spectroscopy ◽  
Chem Phys ◽  
Detection Methods ◽  
Optical Transitions ◽  
Multiple Pulse ◽  
Pulse Trains ◽  
Multilevel Systems ◽  
Relaxation Parameters ◽  
Vibrational Levels ◽  
A New Technique

In this paper we describe a new technique for the generation of multiple pulse phase coherent sequences in optical spectroscopy. The technique is an extension of the acousto-optic modulation and fluorescence detection methods developed for optical transitions by Zewail and Orlowski (Zewail et al., Chem. Phys. Lett.48, 256 (1977); Orlowski et al., Chem. Phys. Lett.54, 197 (1978)). Application of these multiple pulse trains (of different phases) to optical transitions of two-level and multilevel systems is demonstrated experimentally. It is shown that they can be used to (i) suppress spontaneous emission background, (ii) enhance coherent transients such as photon echoes, (iii) measure additional relaxation parameters in systems with complex rotational-vibrational levels, and (iv) enhance the effective laser bandwidths through composite pulse trains, as demonstrated on I2 gas. Finally, the potential of this development is extended to the possibility of observing selective multiquantum excitation in molecules.

Variational methods in nonextensive Tsallis statistics: a comparative study

2004 ◽  
Vol 344 (3-4) ◽  
pp. 562-567 ◽  
Author(s):  
R.S. Mendes ◽  
C.A. Lopes ◽  
E.K. Lenzi ◽  
L.C. Malacarne
Keyword(s):  
Comparative Study ◽  
Variational Methods ◽  
Tsallis Statistics

A COMPARATIVE STUDY OF ITERATIVE CHEBYSHEV AND LANCZOS IMPLEMENTATIONS OF THE BOUNDARY INHOMOGENEITY METHOD FOR QUANTUM SCATTERING

2003 ◽  
Vol 02 (04) ◽  
pp. 563-571 ◽  
Author(s):  
HONG ZHANG ◽  
SEAN C. SMITH
Keyword(s):  
Linear System ◽  
Comparative Study ◽  
Iterative Methods ◽  
Chem Phys ◽  
Quantum Scattering ◽  
Lanczos Algorithm ◽  
Artificial Boundary ◽  
Convergence Behavior ◽  
Chebyshev Algorithm ◽  
Made In

We have recently developed a scaleable Artificial Boundary Inhomogeneity (ABI) method [Chem. Phys. Lett.366, 390–397 (2002)] based on the utilization of the Lanczos algorithm, and in this work explore an alternative iterative implementation based on the Chebyshev algorithm. Detailed comparisons between the two iterative methods have been made in terms of efficiency as well as convergence behavior. The Lanczos subspace ABI method was also further improved by the use of a simpler three-term backward recursion algorithm to solve the subspace linear system. The two different iterative methods are tested on the model collinear H+H 2 reactive state-to-state scattering.

scholarly journals Towards controlling the dissociation probability by light-induced conical intersections

2016 ◽  
Vol 194 ◽  
pp. 479-493 ◽  
Author(s):  
András Csehi ◽  
Gábor J. Halász ◽  
Lorenz S. Cederbaum ◽  
Ágnes Vibók
Keyword(s):  
Laser Intensity ◽  
Laser Pulses ◽  
Laser Frequency ◽  
Chem Phys ◽  
Conical Intersections ◽  
Dissociation Process ◽  
Nonadiabatic Coupling ◽  
Dissociation Probability ◽  
Vibrational Levels ◽  
The Impact

Light-induced conical intersections (LICIs) can be formed both by standing or by running laser waves. The position of a LICI is determined by the laser frequency while the laser intensity controls the strength of the nonadiabatic coupling. Recently, it was shown within the LICI framework that linearly chirped laser pulses have an impact on the dissociation dynamics of the D2+molecule (J. Chem. Phys.,143, 014305, (2015);J. Chem. Phys.,144, 074309, (2016)). In this work we exploit this finding and perform calculations using chirped laser pulses in which the time dependence of the laser frequency is designed so as to force the LICI to move together with the field-free vibrational wave packet as much as possible. Since nonadiabaticity is strongest in the vicinity of the conical intersection, this is the first step towards controlling the dissociation processviathe LICI. Our showcase example is again the D2+molecular ion. To demonstrate the impact of the LICIs on the dynamical properties of diatomics, the total dissociation probabilities and the population of the different vibrational levels after the dissociation process are studied and discussed.

scholarly journals Erratum: “A comparative study of the Si+O2→SiO+O reaction dynamics from quasiclassical trajectory and statistical based methods” [J. Chem. Phys. 128, 174307 (2008)]

2009 ◽  
Vol 130 (4) ◽  
pp. 049901 ◽  
Author(s):  
Fabrice Dayou ◽  
Pascal Larrégaray ◽  
Laurent Bonnet ◽  
Jean-Claude Rayez ◽  
Pedro Nilo Arenas ◽  
...  
Keyword(s):  
Comparative Study ◽  
Reaction Dynamics ◽  
Chem Phys
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