original ) (raw )Ground states of molecules. 67.MNDO Calculations for compounds containing iodine
Eamonn Healy
Journal of Computational Chemistry, 1984
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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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Characterization of the molecular iodine electronic wave functions and potential energy curves through hyperfine interactions in the B0+_u(3Pi_u) state
Jun Ye
Journal of the Optical Society of America B, 2005
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Simulation of a tetramer form of 5-iodouracil. The vibrational spectra and molecular structure in the isolated and in the solid state by using DFT calculations
MAURICIO ALCOLEA PALAFOX
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Ultrasonic, spectrophotometric and theoretical studies of sigma and PI interactions of iodine with substituted benzene
RAJNISH KUMAR
RSC Adv., 2015
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Spectroscopic Constants and Vibrational Assignment for the B 3Π0u + State of Iodine
Richard Zare
The Journal of Chemical Physics, 1965
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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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3-Iodobenzaldehyde: XRD, FT-IR, Raman and DFT studies
Mahir Tursun
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015
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Comparison of DFT methods for molecular structure and vibrational spectrum of pyrimidine molecule
Vipin Singh
2014
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Extension of Gaussian‐2 (G2) theory to bromine‐ and iodine‐containing molecules: Use of effective core potentials
Addy Pross
The Journal of Chemical Physics, 1995
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Synthesis, Spectral Characterization and Study of Electronic Properties of 5-(3,5-Difluoro-4-Hydroxy Phenyl)-5,6,7,8-Tetrahydro-7-Thioxopyrimido [4,5-D]-Pyrimidine-2,4 (1h,3h)-Dione Using Density Functional Theory
durga devi
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Intermolecular Bonding Features in Solid Iodine
Vladimir Tsirelson
Crystal Growth & Design, 2014
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Testing the tools for revealing and characterizing the iodine-iodine halogen bond in crystals
Vladimir Tsirelson
Acta crystallographica Section B, Structural science, crystal engineering and materials, 2017
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Note on the choice of basis set in density functional theory calculations for electronic structures of molecules (test on the atoms from the first three rows of the periodic table (2 ⩽ N ⩽ Z ⩽ 18), water, ammonia and pyrrole)
Sándor Kristyán
Chemical Physics Letters, 1995
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Ab initio and diatomics in molecule potentials for I2−, I2, I3−, and I3
Ronnie Kosloff
The Journal of Chemical Physics, 2001
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Molecular structures of (trifluoromethyl)iodine dihalides CF3IX2 (X=F, Cl): ab initio and DFT calculations
Sunghwan Kim
Journal of Molecular Structure: THEOCHEM, 2002
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Application of density functional theory to the analysis of electronic structure and quadrupole interaction in dimers of transition and non-transition elements
Oleg Poleshchuk
2001
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Molecular structure, harmonic and anharmonic frequency calculations of 2,4-dichloropyrimidine and 4,6-dichloropyrimidine by HF and density functional methods
Usha Rani
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011
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Analysis of the long range potential of iodine in the B 3Π +ou state
Claude Amiot
Journal De Physique, 1985
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Bond order indices of iodine: from molecular complexes to crystals
Vladimir Tsirelson
Журнал структурной химии, 2018
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IR and Raman spectra, density functional computations of vibrational spectrum, molecular geometry, atomic charges, and some molecular properties of 3‐aminobenzonitrile molecule
V.K. Rastogi
International Journal of Quantum Chemistry, 2006
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The high-resolution infrared spectrum of iodine monochloride
glenn mcrae
1992
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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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The ionic states of iodobenzene studied by photoionization andab initio configuration interaction and DFT computations
Monica de Simone
Journal of Chemical Physics, 2015
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Energy component analysis calculations on interactions involving iodine and hydrogen iodide
Chandra Keshav Kumar Singh
The Journal of Physical Chemistry, 1983
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Nuclear quadrupole moments of bromine and iodine from combined atomic and molecular data
Pekka Pyykkoe
Physical Review A, 2001
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Calculation of Intensity Distribution in the Vibrational Structure of Electronic Transitions: The B 3Π0+u—X 1Σ0+g Resonance Series of Molecular Iodine
Richard Zare
The Journal of Chemical Physics, 1964
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An experimental and computational study of the valence photoelectron spectra of halogenated pyrimidines
N. Zema
Molecular Physics, 2009
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X-ray photoelectron spectroscopic (XPS) studies of iodine oxocompounds
Z. Bastl
Collection of Czechoslovak Chemical Communications, 1988
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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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Spectroscopic studies of complexes of iodine with the bases 1-aza-15-crown-5 and 3,6,9,14-tetrathiabicyclo[9.2.1]tetradeca-11,13-diene
khadiga hassan
2004
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Synthesis and Theoretical Calculations of 2-(p-Tolyl)-2,3-Dihydro-1H-Perimidine using Density Functional Theory
ganesh yelmame
Material Science Research India, 2021
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Quantum-chemical calculation on 5-phenyl-2-(4-pyridyl)pyrimidine
Apoorva Dwivedi
Journal of Applied Spectroscopy, 2009
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Solution structure of some lambda(3) Iodanes: an (17)O NMR and DFT study
Francesca Mocci
The Journal of organic chemistry, 2007
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A matrix-isolation study of the water-d1 iodine atom complex and the equilibrium between its hydrogen-bonded and deuterium-bonded forms
Engdahl Anders
Chemical Physics, 1985
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