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Browse Abstracts & Presentations  2021 International Symposium on Molecular Spectroscopy by Subject "Theory and Computation"
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(International Symposium on Molecular Spectroscopy, 20210623)A three dimensional discrete variable representation (DVR) is developed for the general case of a rare gas atom interacting with an asymmetric top molecule and applied to the case of argonhaloethylene heterodimers. The ...
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(International Symposium on Molecular Spectroscopy, 20210623)Vibrational perturbation theory is a commonlyused method for obtaining anharmonic corrections to harmonic zeroorder wave functions and energies. The method comes in two main variants, canonical Van Vleck perturbation ...
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(International Symposium on Molecular Spectroscopy, 20210623)The vibronic structures of the lowlying electronic states in linear polyatomic molecules, which are utilized to construct closed optical cycling, play crucial roles in the lasercooling processes. The construction of a ...
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(International Symposium on Molecular Spectroscopy, 20210623)The dispersed fluorescence spectrum from the $S_1$ origin of PhCCCN is reported. This molecule, which consists of a cyanoacetylene chain fused to an aromatic phenyl ring, is a potential candidate for astronomical detection. ...
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(International Symposium on Molecular Spectroscopy, 20210623)Phosphine is now well established as a biosignature, which has risen to prominence with its recent tentative detection on Venus. To follow up this discovery and related future exoplanet biosignature detections, it is ...
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(International Symposium on Molecular Spectroscopy, 20210623)\begin{wrapfigure}{r}{0pt} \includegraphics[scale=0.4]{toc_fin.eps} \end{wrapfigure} Ionic liquids (ILs) are salts with a melting point below 100 ${^\circ}$C and are typically composed of asymmetric organic cations and ...
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(International Symposium on Molecular Spectroscopy, 20210623)Diffusion Monte Carlo (DMC) is a technique for obtaining the groundstate solution to the vibrational timeindependent Schrödinger equation based on a stochastic sampling of an electronic potential energy surface (PES). ...
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Global Rovibrational Analysis For The 20 Lowest Vibrational Bands Of Hydrogen Sulfide (h_{2}^{32}s) (International Symposium on Molecular Spectroscopy, 20210623)The rovibrational energy structure of H$_2$S has been analysed simultaneously for the 20 lowest energy vibrational bands up to J=20. We have used a global analysis rovibrational algebraic approach of which the effective ...
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(International Symposium on Molecular Spectroscopy, 20210623)The increasing number and size of large LineByLine (LBL)databases, routinely exceeding hundreds of millions of lines, calls for spectral synthesis algorithms that can process these large number of lines efficiently. In ...
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(International Symposium on Molecular Spectroscopy, 20210623)There are long running problems over the precise transition intensities and line positions for ozone\footnote{M. A. H. Smith, V. M. Devi \& D. C. Benner, "The quest for ozone intensities in the 911 $\mu$m region: a ...
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(International Symposium on Molecular Spectroscopy, 20210623)Based on the the Coriolis interaction conceived by Teller and Tisza (1932), the fundamental WilsonHoward Hamiltonian (WHH), formulated in 1936\footnote{Wilson, Jr., E. B. \& Howard, J. B. 1936 J. Chem. Phys. 4, 260}, ...
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(International Symposium on Molecular Spectroscopy, 20210623)\begin{wrapfigure}{l}{0pt} \includegraphics[scale=0.1]{Band70empirical.eps} \end{wrapfigure} The rotational distributions of the intensities in the lowv vibrational bands are nearly insensitive to the specific forms of ...
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(International Symposium on Molecular Spectroscopy, 20210623)Density functional theory (DFT) has become a popular method for computational work involving larger molecular systems as it provides accuracy that rivals ab initio methods while lowering computational cost. Nevertheless, ...
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(International Symposium on Molecular Spectroscopy, 20210623)%\begin{wrapfigure}{l}{3cm} %\includegraphics[scale=0.2]{Sergey_03.eps} %\end{wrapfigure} Nonadiabatic couplings (NACs) or derivative couplings (DDRs) between nearly degenerate states can be significant or even divergent. ...
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(International Symposium on Molecular Spectroscopy, 20210623)Molecular bending spectra can be broadly categorized into three physical cases, depending on the molecular equilibrium configuration: linear, bent, and nonrigid. We have studied the three cases in detail with an extended ...
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(International Symposium on Molecular Spectroscopy, 20210623)In ab initio calculations of diatomic spectroscopy, discrete points are typically computed along the potential energy curve. The points are fitted to a continuous function, such as a polynomial, a Morse function, or a ...
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(International Symposium on Molecular Spectroscopy, 20210623)The fundamental Ritz combination principle [1] originally found for atoms has also been applied to molecules as a method to reconstruct the energy states from measured lines without relying on any model Hamiltonian. In ...
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(International Symposium on Molecular Spectroscopy, 20210623)Chlorine oxides, namely chlorine monoxide (ClO) and its headtotail dimer (ClOOCl), are thought to be important participants in the catalytic destruction of ozone in the Antarctic polar vortex. Chlorine peroxide photolysis ...
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(International Symposium on Molecular Spectroscopy, 20210623)\begin{wrapfigure}{l}{0pt} \includegraphics[width=2.2in]{Pic_ISMS.eps} \end{wrapfigure} Highthroughput quantum chemical calculations, especially those based on KohnSham density functional theory (KSDFT), have achieved ...
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(International Symposium on Molecular Spectroscopy, 20210623)Benchmark scalarrelativistic deltacoupledcluster calculations of heterosite double core ionization energies of small molecules containing secondrow elements are presented. This study has focused on highspin triplet ...
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Now showing items 120 of 27