Journal ArticleDOI
An Ab Initio Calculation of the Vibrational Energies and Transition Moments of HSOH
Sergei N. Yurchenko,Andrey Yachmenev,Walter Thiel,Oliver Baum,Thomas F. Giesen,Vladlen V. Melnikov,Per Jensen +6 more
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TLDR
In this paper, the potential energy and dipole moment surfaces for the electronic ground state of HSOH, calculated by the Coupled Cluster Theory with single and double substitutions and a perturbative treatment of connected triple excitations, were presented.About:
This article is published in Journal of Molecular Spectroscopy.The article was published on 2009-09-01. It has received 36 citations till now. The article focuses on the topics: Ab initio & Potential energy surface.read more
Citations
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Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy
TL;DR: In this paper, a computational chemist's perspective of rotational spectroscopy is provided and the theoretical background and application of state-of-the-art quantum-chemical methods for the accurate determination of the relevant spectroscopic parameters.
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Principles of enantio-selective excitation in three-wave mixing spectroscopy of chiral molecules.
TL;DR: In this paper, it was shown that three mutually orthogonal polarization directions are required to realize enantioselective population transfer in three-wave mixing spectroscopy of chiral molecules.
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On the Use of Quartic Force Fields in Variational Calculations
TL;DR: In this paper, the simple-internal or bond-length bond-angle (BLBA) coordinates can be transformed into Morse-cosine (-sine) coordinates which produce potential energy surfaces from QFFs that possess proper limiting behavior and can describe the vibrational (or rovibrational) energy levels of an arbitrary molecular system to 5 cm −1 or better compared to experiment.
Journal ArticleDOI
The ExoMol project: Software for computing large molecular line lists
TL;DR: The use of variational nuclear motion programs to compute line lists of transition frequencies and intensities is now a standard procedure as mentioned in this paper, and the ExoMol project has used this technique to generate line lists for studies of hot bodies such as the atmospheres of exoplanets and cool stars.
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Accurate ab initio vibrational energies of methyl chloride
TL;DR: It is believed that it would be extremely challenging to go beyond the accuracy currently achieved for CH3Cl without empirical refinement of the respective PESs, and the combined effect of the HL corrections and CBS extrapolation on the vibrational wavenumbers indicates that both are needed to compute accurate theoretical results for methyl chloride.
References
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Journal ArticleDOI
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
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Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
TL;DR: In this paper, a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness).
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A fifth-order perturbation comparison of electron correlation theories
TL;DR: In this paper, a new augmented version of coupled-cluster theory, denoted as CCSD(T), is proposed to remedy some of the deficiencies of previous augmented coupledcluster models.
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A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
TL;DR: The coupled cluster singles and doubles model (CCSD) as discussed by the authors is derived algebraically, presenting the full set of equations for a general reference function explicitly in spin-orbital form, and the computational implementation of the CCSD model, which involves cubic and quartic terms, is discussed and results are compared with full CI calculations for H2O and BeH2.
Book
Molecular symmetry and spectroscopy
Philip R. Bunker,F. A. Matsen +1 more
TL;DR: Dancik et al. as discussed by the authors presented a review of the NRC Research Press (University of Alberta)'s annual review of agri-food articles and their impact on agriculture.