Ab initio and diatomics in molecule potentials for I2−, I2, I3−, and I3 (original) (raw)
Ab Initio Study of the Geometries and Vibrational Properties of the Low-Lying Electronic States of Neutral and Anionic M 3 (M = P, As, Sb, and Bi): The Photoelectron Spectroscopy of the Anions
Kyoung Baeck
The Journal of Physical Chemistry A, 2002
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Ab initio potential energy surface and spectrum of the B(Π3) state of the HeI2 complex
Alvaro Alain Mendez Valdes
The Journal of Chemical Physics, 2007
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Theoretical investigation of the He–I2(E3Πg) ion-pair state: Ab initio intermolecular potential and vibrational levels
Alvaro Alain Mendez Valdes
The Journal of Chemical Physics, 2012
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Ab initio potential energy surface and spectrum of the B(3II) state of the HeI2 complex
Pablo Villarreal
The Journal of Chemical Physics, 2007
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Three-Dimensional ab Initio Potential and Ground State Dynamics of the HeI 2 Complex
Alvaro Alain Mendez Valdes
The Journal of Physical Chemistry A, 2004
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The geometric and electronic structures of I3− and I5− from effective-potential calculations
SAMBHU NATH DATTA
Journal of Molecular Structure, 1978
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Ab Initio Electronic Structure of Anions
Kenneth D. Jordan
Chemical Reviews, 1987
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Vibrational Dynamics of the I 3 Radical: A Semiempirical Potential Surface, and Semiclassical Calculation of the Anion Photoelectron Spectrum
David Coker, Sara Bonella
Journal of Physical Chemistry A, 1999
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Spin-Coupled Generalized Valence Bond Theory: An Appealing Orbital Theory of the Electronic Structure of Atoms and Molecules
Thom Dunning
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Saleh Abdulal
Computational and Theoretical Chemistry, 2017
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Photoelectron spectroscopic and computational studies of the Formula and Formula anions
Dage Sundholm
Proceedings of the National Academy of Sciences, 2011
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Valence-State Atoms in Molecules. 7. Influence of Polarization and Bond-Charge on Spectroscopic Constants of Diatomic Molecules
Laszlo Szentpaly
Journal of Physical Chemistry A, 2004
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AB initio valence bond theory
Mario Raimondi
Computer Physics Reports, 1985
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Ab initio configuration interaction study of the low-lying electronic states of InF
Anup Pramanik
Chemical physics letters, 2006
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An ab initio CCSD(T) potential energy surface for the Ar–I2(X) complex
Pablo Villarreal
Chemical Physics Letters, 2002
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Effective bond orders from two-step spin–orbit coupling approaches: The I2, At2, IO+, and AtO+case studies
Florent Réal
The Journal of Chemical Physics, 2015
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Relativistic and correlated calculations on the ground, excited, and ionized states of iodine
Lucas Visscher
The Journal of Chemical Physics, 1997
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Photoionization of the iodine 3d, 4s, and 4p orbitals in methyl iodide
Marc SIMON
The Journal of chemical physics, 2018
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Ab Initio Quantum Chemical Investigation of the Spin States of Some Chain and Monocyclic Diradicals
Sambhu N. Datta
The Journal of Physical Chemistry A, 2003
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Mahmoud Korek
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Towards an accurate molecular orbital theory for excited states: Ethene, butadiene, and hexatriene
Roland Lindh
Journal of Chemical Physics, 1993
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Orbital momentum distributions and binding energies for the complete valence shell of molecular iodine
E. Weigold
Chemical Physics, 1988
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Comparative analysis of a full-electron basis set and pseudopotential for the iodine atom in DFT quantum-chemical calculations of iodine-containing compounds
Oleg Poleshchuk
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A systematic theoretical investigation of the valence excited states of the diatomic molecules B 2 , C 2 , N 2 and O 2
Thomason’s Müllerrrr
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2001
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The use of ab initio and DFT calculations in the interpretation of ultraviolet photoelectron spectra: the rotational isomerism of anisole and thioanisole as a case study
Mario Bossa
Journal of Molecular Structure: THEOCHEM, 2002
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Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling
Saadullah Aziz
The Journal of chemical physics, 2015
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Semiempirical Molecular Orbital Calculations and Molecular Energies. A New Formula for the β Parameter
Patrick Coffey Coffey
Journal of The American Chemical Society, 1973
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VL Development of Model Core Potentials and Post Hartree-Fock Calculations to Atoms and Molecules
Luis Seijo
J. Chem. Phys, 2000
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Response Theory and Calculations of Spin-Orbit Coupling Phenomena in Molecules
Olav Vahtras
Advances in Quantum Chemistry, 1996
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Comparative studies on the electronic structures of tetraformatoditungsten and dimethyltetraformatoditungsten by the relativistic X.alpha.SW method: a d3-d3 metal dimer with a quadruple metal-metal bond
Michael Braydich
Journal of The American Chemical Society, 1985
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Ensemble v-representable ab initio density-functional calculation of energy and spin in atoms: A test of exchange-correlation approximations
Guy Makov
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General atomic and molecular electronic structure system
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Ab Initio Calculations on 1,3,5-Trimethylenebenzene and Its Negative Ion Provide Predictions about the Photoelectron Spectrum of the Ion
Weston Borden
Journal of the American Chemical Society, 1997
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The ionic states of iodobenzene studied by photoionization and ab initio configuration interaction and DFT computations
monica de simone
The Journal of Chemical Physics, 2015
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The ionic states of iodobenzene studied by photoionization andab initioconfiguration interaction and DFT computations
Monica de Simone
Journal of Chemical Physics, 2015
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