Feshbach Resonances in the Vibrationally Excited F + HOD(vOH/vOD = 1) Reaction Due to Chemical Bond Softening

2021 ◽  
pp. 6090-6094
Author(s):  
Shu Liu ◽  
Xiaoren Zhang ◽  
Jun Chen ◽  
Dong H. Zhang
Keyword(s):  
Chemical Bond ◽  
Feshbach Resonances ◽  
Vibrationally Excited ◽  
Bond Softening

Extremely short-lived reaction resonances in Cl + HD (v = 1) → DCl + H due to chemical bond softening

Science ◽  
2015 ◽  
Vol 347 (6217) ◽  
pp. 60-63 ◽  
Author(s):  
Tiangang Yang ◽  
Jun Chen ◽  
Long Huang ◽  
Tao Wang ◽  
Chunlei Xiao ◽  
...  
Keyword(s):  
Chemical Bond ◽  
Quantum Number ◽  
Quantum Dynamics ◽  
Rotational Quantum Number ◽  
Vibrationally Excited ◽  
Potential Wells ◽  
Chemical Reaction Dynamics ◽  
Benchmark System ◽  
Bond Softening ◽  
Direct Abstraction

The Cl + H2 reaction is an important benchmark system in the study of chemical reaction dynamics that has always appeared to proceed via a direct abstraction mechanism, with no clear signature of reaction resonances. Here we report a high-resolution crossed–molecular beam study on the Cl + HD (v = 1, j = 0) → DCl + H reaction (where v is the vibrational quantum number and j is the rotational quantum number). Very few forward scattered products were observed. However, two distinctive peaks at collision energies of 2.4 and 4.3 kilocalories per mole for the DCl (v′ = 1) product were detected in the backward scattering direction. Detailed quantum dynamics calculations on a highly accurate potential energy surface suggested that these features originate from two very short-lived dynamical resonances trapped in the peculiar H-DCl (v′ = 2) vibrational adiabatic potential wells that result from chemical bond softening. We anticipate that dynamical resonances trapped in such wells exist in many reactions involving vibrationally excited molecules.

scholarly journals Thermoelectric enhancement in sliver tantalate via strain-induced band modification and chemical bond softening

RSC Advances ◽  
2017 ◽  
Vol 7 (14) ◽  
pp. 8460-8466 ◽  
Author(s):  
Jun Li ◽  
Zuju Ma ◽  
Kechen Wu
Keyword(s):  
Thermal Conductivity ◽  
Seebeck Coefficient ◽  
Valence Band ◽  
Chemical Bond ◽  
Bond Softening

Herein, we report the strain-induced enhancement of the Seebeck coefficient, caused by valence band modification and thermal conductivity reduction due to bond softening.

Investigation of Resonances in the Scattering of a Heavy ‘Positron’ by H2 that Involve Vibrationally Excited Quasi-Bound States

2010 ◽  
Vol 666 ◽  
pp. 25-30
Author(s):  
Edward A.G. Armour
Keyword(s):  
Variational Method ◽  
Bound States ◽  
Low Energy ◽  
Annihilation Rate ◽  
Effective Number ◽  
Feshbach Resonances ◽  
Vibrational States ◽  
Vibrationally Excited ◽  
Positron Scattering ◽  
Very High

There is currently great interest in the very large values of the positron annihilation rate that have been observed in low-energy positron scattering by some molecules. The annihilation rate is proportional to , the effective number of electrons in the target available to the positron for annihilation. These very high rates and associated values of have been observed experimentally to occur at energies just below the energies of excited vibrational states of the molecule concerned. This has been explained by Gribakin [Phys. Rev. A Vol. 61 (2000), p. 022720] and Gribakin and Lee [Phys. Rev. Lett. Vol. 97 (2006), p. 193201] as being due to Feshbach resonances involving excited quasi-bound vibrational states. Their explanation is partly phenomenological. In this paper, I describe the results of an ab initio treatment of this resonant behaviour in the case of the scattering of a heavy ‘positron’ by , using the Kohn variational method.

scholarly journals Enhanced thermoelectric performance in Sb–Br codoped Bi2Se3 with complex electronic structure and chemical bond softening

RSC Advances ◽  
2022 ◽  
Vol 12 (3) ◽  
pp. 1653-1662
Author(s):  
Ju Zhang ◽  
Shiqi Zhong ◽  
San-Huang Ke
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
Chemical Bond ◽  
Density Difference ◽  
Thermoelectric Performance ◽  
Charge Density Difference ◽  
Bond Softening

A detailed description of the charge density difference of BiSb(Se0.92Br0.08)3.

Enhancement of the thermoelectric performance of bulk SnTe alloys via the synergistic effect of band structure modification and chemical bond softening

2017 ◽  
Vol 5 (27) ◽  
pp. 14165-14173 ◽  
Author(s):  
Hongchao Wang ◽  
Junphil Hwang ◽  
Chao Zhang ◽  
Teng Wang ◽  
Wenbin Su ◽  
...  
Keyword(s):  
Synergistic Effect ◽  
Band Structure ◽  
Seebeck Coefficient ◽  
Effective Mass ◽  
Chemical Bond ◽  
Resonance Level ◽  
Thermoelectric Performance ◽  
Energy Separation ◽  
Structure Modification ◽  
Bond Softening

Seebeck coefficient of SnTe is largely enhanced by large band effective mass or decrease of energy separation through synergistic effect including resonance level and band convergence.

High thermoelectric performance in Te-free (Bi,Sb)2Se3via structural transition induced band convergence and chemical bond softening

2016 ◽  
Vol 9 (11) ◽  
pp. 3436-3447 ◽  
Author(s):  
Shanyu Wang ◽  
Yongxing Sun ◽  
Jiong Yang ◽  
Bo Duan ◽  
Lihua Wu ◽  
...  
Keyword(s):  
Chemical Bond ◽  
Structural Transition ◽  
Phonon Scattering ◽  
Thermoelectric Performance ◽  
Electronic Band ◽  
Bond Softening

In Te-free (Bi,Sb)2Se3, structural transition induced electronic band convergence and intensified phonon scattering triple the thermoelectric ZT to 1.0.

scholarly journals Dual Occupations of Sulfur Induced Band Flattening and Chemical Bond Softening in p-type S Co4Sb12-2S2 Skutterudites

2021 ◽  
Author(s):  
Jialiang Li ◽  
Xiaolian Zhang ◽  
Haoqin Ma ◽  
Bo Duan ◽  
Guodong Li ◽  
...  
Keyword(s):  
Chemical Bond ◽  
P Type ◽  
Bond Softening

Density functionals and chemical bond, diatomic molecules

1989 ◽  
Vol 86 ◽  
pp. 853-859 ◽  
Author(s):  
Federico Moscardó ◽  
José Pérez-Jordá ◽  
Emilio San-Fabián
Keyword(s):  
Chemical Bond ◽  
Diatomic Molecules ◽  
Density Functionals

VIBRATIONALLY EXCITED c-C3H2 RE-VISITED: NEW LABORATORY MEASUREMENTS AND THEORETICAL CALCULATIONS

2017 ◽  
Author(s):  
Harshal Gupta ◽  
Michael McCarthy ◽  
Carl Gottlieb ◽  
Olivier Pirali ◽  
Marie-Aline Martin-Drumel ◽  
...  
Keyword(s):  
Theoretical Calculations ◽  
Laboratory Measurements ◽  
Vibrationally Excited
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