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Molecular Spectra and Molecular Structure
Gerhard Herzberg,J. W. T. Spinks +1 more
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The article was published on 1992-06-01 and is currently open access. It has received 13294 citations till now. The article focuses on the topics: Chemical structure & Molecule.read more
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: The M06-2X meta-exchange correlation function is proposed in this paper, which is parametrized including both transition metals and nonmetals, and is a high-non-locality functional with double the amount of nonlocal exchange.
Journal ArticleDOI
Hybrid functionals based on a screened Coulomb potential
TL;DR: In this paper, a new hybrid density functional based on a screened Coulomb potential for the exchange interaction is proposed, which enables fast and accurate hybrid calculations, even of usually difficult metallic systems.
Journal ArticleDOI
The HITRAN 2008 molecular spectroscopic database
Laurence S. Rothman,Iouli E. Gordon,Yurii L. Babikov,A. Barbe,D. Chris Benner,Peter F. Bernath,Manfred Birk,Luca Bizzocchi,Vincent Boudon,Linda R. Brown,Alain Campargue,Kelly Chance,Edward A. Cohen,L. H. Coudert,V. M. Devi,Brian J. Drouin,André Fayt,Jean-Marie Flaud,Robert R. Gamache,Jeremy J. Harrison,Jean-Michel Hartmann,Christian Hill,Joseph T. Hodges,D. Jacquemart,Antoine Jolly,Julien Lamouroux,R. J. Le Roy,Gang Li,David A. Long,O.M. Lyulin,C.J. Mackie,Steven T. Massie,Semen Mikhailenko,Holger S. P. Müller,Olga V. Naumenko,Andrei Nikitin,Johannes Orphal,V.I. Perevalov,Agnes Perrin,E. R. Polovtseva,Charlotte Richard,Mary Ann H. Smith,Evgeniya Starikova,Keeyoon Sung,S.A. Tashkun,Jonathan Tennyson,Geoff Toon,Vl.G. Tyuterev,G. Wagner +48 more
TL;DR: The new HITRAN is greatly extended in terms of accuracy, spectral coverage, additional absorption phenomena, added line-shape formalisms, and validity, and molecules, isotopologues, and perturbing gases have been added that address the issues of atmospheres beyond the Earth.
Journal ArticleDOI
Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr
TL;DR: In this paper, the correlation contributions to ionization energies, electron affinities and dissociation energies of first-row atoms, ions and molecules were calculated using density functionals.
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Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors
Anthony P. Scott,Leo Radom +1 more
TL;DR: In this paper, scaling factors for fundamental vibrational frequencies, low-frequency vibrations, zero-point vibrational energies (ZPVE), and thermal contributions to enthalpy and entropy from harmonic frequencies determined at 19 levels of theory have been derived through a least-squares approach.