Journal ArticleDOI
The photoelectron spectrum of butatriene
Franz Brogli,Edgar Heilbronner,Else Kloster-Jensen,Andreas Schmelzer,A.S. Manocha,John A. Pople,Leo Radom +6 more
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In this paper, the four main bands of the spectra of butatriene (I), tetradeuterobutatriene(II), tetramethylbutatriene, III and tetra-t -butyl-butylbutyl butatrienes (IV) are reported and discussed.About:
This article is published in Chemical Physics.The article was published on 1974-04-01. It has received 60 citations till now. The article focuses on the topics: Molecular orbital & Electron configuration.read more
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Multimode molecular dynamics beyond the Born-Oppenheimer approximation
TL;DR: Theorie des effets de couplage vibronique multimodes is described in this paper, where couplages mettant en jeu des modes and des etats degeneres.
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Beyond Born-Oppenheimer: molecular dynamics through a conical intersection.
TL;DR: The basic theory required to understand and describe conical, and related, intersections is reviewed and an example is given using wavepacket dynamics simulations to demonstrate the prototypical features of how a molecular system passes through a conical intersection.
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Using the MCTDH wavepacket propagation method to describe multimode non-adiabatic dynamics
TL;DR: The MCTDH method has been used successfully to treat the non-adiabatic dynamics of a number of systems as discussed by the authors, and is able to treat larger systems than other quantum dynamics methods.
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Correlation effects in the ionization of hydrocarbons
Lorenz S. Cederbaum,Wolfgang Domcke,Jochen Schirmer,W. von Niessen,Geerd H. F. Diercksen,Wolfgang P. Kraemer +5 more
TL;DR: In this paper, the spectral intensity for ionization as a function of binding energy for the valence electrons of ethylene, allene, butatriene, trans-butadiene, acetylene, benzene, methane, ethane, and cyclopropane is computed by a manybody Green's function method.
References
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Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules
TL;DR: In this article, an extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first row atoms carbon to fluorine, where each inner shell is represented by a single basis function taken as a sum of four Gaussians and each valence orbital is split into inner and outer parts described by three and one Gaussian function, respectively.
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Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals
TL;DR: In this article, a least square representation of Slater-type atomic orbitals as a sum of Gaussian-type orbitals is presented, where common Gaussian exponents are shared between Slater−type 2s and 2p functions.
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Molecular orbital theory of the electronic structure of organic compounds. I. Substituent effects and dipole moments.
John A. Pople,Mark S. Gordon +1 more
TL;DR: A recent approximate self-consistent molecular orbital theory (complete neglect of differential overlap or CNDO) is used to calculate charge distributions and electronic dipole moments of a series of simple organic molecules, suggesting that charge alternation may be an intrinsic property of all induction and mesomeric electronic displacements.