Determination of the Optimal Energy Denominator Shift Parameter of KRb Electronic States in Quantum Chemical Computations Using Perturbation Theory

The electronic-structure properties of the low-lying electronic states and the absorption cross sections of mercury halides have been determined within the UV-vis spectrum range (170 nm ≤ λphoton ≤ 600 nm).

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Ab initio quantum–chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth’s atmosphere

The Journal of Chemical Physics ◽

10.1063/1.4971856 ◽

2016 ◽

Vol 145 (24) ◽

pp. 244304 ◽

Cited By ~ 16

Author(s):

Sebastian P. Sitkiewicz ◽

Josep M. Oliva ◽

Juan Z. Dávalos ◽

Rafael Notario ◽

Alfonso Saiz–Lopez ◽

...

Keyword(s):

Ab Initio ◽

Quantum Chemical ◽

Electronic States ◽

Earth’S Atmosphere ◽

Earth's Atmosphere ◽

Quantum Chemical Computations

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REACTION KINETICS OF CO AND CH4 MOLECULES WITH O2 IN EXCITED ELECTRONIC STATES: QUANTUM CHEMICAL STUDY

8th International Symposium on Nonequilibrium Processes, Plasma, Combustion, and Atmospheric Phenomena held Том. Volum 1. Kinetics and plasma ◽

10.30826/nepcap2018-1-03 ◽

2018 ◽

Author(s):

A. S SHARIPOV ◽

◽

A. V. PELEVKIN ◽

Keyword(s):

Reaction Kinetics ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Electronic States ◽

Chemical Study ◽

Excited Electronic States ◽

Kinetics Of

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Perturbation theory of substituent effect. Importance of the field effect in transmission of the substituent effect

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19801655 ◽

1980 ◽

Vol 45 (6) ◽

pp. 1655-1661 ◽

Cited By ~ 1

Author(s):

Robert Ponec

Keyword(s):

Perturbation Theory ◽

Carboxylic Acids ◽

Quantum Chemical ◽

Substituent Effect ◽

Field Effect ◽

Adequate Description ◽

Meta Position ◽

Unsaturated Carboxylic Acids

Various quantum chemical approaches to the problem of transmission of the substituent effect were compared. It was shown that inclusion of the electronic repulsion (field effect) was necessary to give a true picture of differences in ρ constants for reactions of the cis and trans isomers of substituted unsaturated carboxylic acids; the same holds for an adequate description of transmission of the substituent effect from the meta position on a given skeleton.

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Determination of α(Mz) from an hyperasymptotic approximation to the energy of a static quark-antiquark pair

Journal of High Energy Physics ◽

10.1007/jhep09(2020)016 ◽

2020 ◽

Vol 2020 (9) ◽

Cited By ~ 3

Author(s):

Cesar Ayala ◽

Xabier Lobregat ◽

Antonio Pineda

Keyword(s):

Perturbation Theory ◽

Energy Range ◽

Short Distance ◽

Weak Coupling ◽

Strong Consistency ◽

Lattice Data ◽

Static Potential ◽

Static Energy ◽

Static Quark

Abstract We give the hyperasymptotic expansion of the energy of a static quark-antiquark pair with a precision that includes the effects of the subleading renormalon. The terminants associated to the first and second renormalon are incorporated in the analysis when necessary. In particular, we determine the normalization of the leading renormalon of the force and, consequently, of the subleading renormalon of the static potential. We obtain $$ {Z}_3^F $$ Z 3 F (nf = 3) = $$ 2{Z}_3^V $$ 2 Z 3 V (nf = 3) = 0.37(17). The precision we reach in strict perturbation theory is next-to-next-to-next-to-leading logarithmic resummed order both for the static potential and for the force. We find that the resummation of large logarithms and the inclusion of the leading terminants associated to the renormalons are compulsory to get accurate determinations of $$ {\Lambda}_{\overline{\mathrm{MS}}} $$ Λ MS ¯ when fitting to short-distance lattice data of the static energy. We obtain $$ {\Lambda}_{\overline{\mathrm{MS}}}^{\left({n}_f=3\right)} $$ Λ MS ¯ n f = 3 = 338(12) MeV and α(Mz) = 0.1181(9). We have also MS found strong consistency checks that the ultrasoft correction to the static energy can be computed at weak coupling in the energy range we have studied.

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Synthesis, Crystal structure characterization, Hirshfeld surface analysis, and Quantum chemical computations of Ethyl 5-(thiophene-2-carbonyl)thiazole-4-carboxylate

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130747 ◽

2021 ◽

pp. 130747

Author(s):

P. Akhileshwari ◽

K.R. Kiran ◽

M.A. Sridhar ◽

M.P. Sadashiva ◽

N.K. Lokanath

Keyword(s):

Crystal Structure ◽

Surface Analysis ◽

Quantum Chemical ◽

Hirshfeld Surface ◽

Structure Characterization ◽

Hirshfeld Surface Analysis ◽

Quantum Chemical Computations

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Analytical Theory of Attosecond Transient Absorption Spectroscopy of Perturbatively Dressed Systems

Applied Sciences ◽

10.3390/app9071350 ◽

2019 ◽

Vol 9 (7) ◽

pp. 1350

Author(s):

Daria Kolbasova ◽

Robin Santra

Keyword(s):

Perturbation Theory ◽

Absorption Spectroscopy ◽

Transient Absorption ◽

Electronic States ◽

Theoretical Description ◽

Transient Absorption Spectroscopy ◽

Electron Dynamics ◽

Optical Pulses ◽

Absorption Signal ◽

Level Model

A theoretical description of attosecond transient absorption spectroscopy for temporally and spatially overlapping XUV and optical pulses is developed, explaining the signals one can obtain in such an experiment. To this end, we employ a two-stage approach based on perturbation theory, which allows us to give an analytical expression for the transient absorption signal. We focus on the situation in which the attosecond XUV pulse is used to create a coherent superposition of electronic states. As we explain, the resulting dynamics can be detected in the spectrum of the transmitted XUV pulse by manipulating the electronic wave packet using a carrier-envelope-phase-stabilized optical dressing pulse. In addition to coherent electron dynamics triggered by the attosecond pulse, the transmitted XUV spectrum encodes information on electronic states made accessible by the optical dressing pulse. We illustrate these concepts through calculations performed for a few-level model.

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