Ab initio Studies of long range interactions between ethylene molecules in the multipole expansion

Keywords

Multipole expansion, Linear combination of atomic orbitals, Wave function, Ab initio, Valence (chemistry)

References

• Atomic Energy-levels in CrystalsPrather, John L. — 1961
• PNO-CI and PNO-CEPA studies of electron correlation effectsHans‐Joachim Werner, Wilfried Meyer — 1976
• Theory of intermolecular forcesStone, Anthony J. — 1969
• Molecular Theory Of Gases And LiquidsJoseph O. Hirschfelder, C. F. Curtiss, R. Byron Bird — 1954
• Estimates of Molecular Quadrupole Moments from Thermodynamic PropertiesA. D. King — 1969
• Convergence of the multipole results for first order orientation dependent intermolecular forces using NH3-H+ as a model interactionAntoni Riéra, William J. Meath — 1972
• The polarization phenomena of spherical moleculesL. L. Boyle — 1967
• The H2O-H2O dispersion energy constant and the dispersion of the specific refractivity of dilute water vapourG. D. Zeiss, William J. Meath — 1975
• Methods in Computational PhysicsBerni J. Alder, Sidney Fernbach, Manuel Rotenberg — 1964
• Dynamic multipole polarizabilities of H2 and He and long-range interaction coefficients for H2-H2,H2He and He-HeWilfried Meyer — 1976
• The polarizabilities of CH and CC bondsA. T. Amos, R.J. Crispin — 1975
• Combined SCF and CI Calculations for the Low‐Lying Rydberg and Valence Excited States of EthyleneRobert J. Buenker, Sigrid D. Peyerimhoff, W.E. Kammer — 1971
• Raman spectra of asymmetric top molecules. Part 1.—The pure rotational spectrum of ethyleneG. W. Hills, Willette Jones — 1975
• A quntitative demonstration of the domain of convergence of multipole representations of molecular potentialsGeorge R. Pack, Hsin-yu Wang, Robert Rein — 1972
• Molecular-orbital studies of intermolecular interaction energies. I. On the role of pi-electrons in intermolecular interactions, with some application to DNA.Robert Rein, Michaël Pollak — 1967
• Multiple expansion of molecular charge distributionRoberto Dovesi, C. Pisani, Franco Ricca — 1974
• Approximations to Hartree—Fock Perturbation TheoryP. W. Langhoff, Martin Karplus, R. P. Hurst — 1966
• Theory of Molecular PolarizabilitiesA. D. McLean, M. Yoshimine — 1967
• The polarization of laser light scattered by gasesN. James Bridge, A. D. Buckingham — 1964
• Study of the Structure of Molecular Complexes. I. Energy Surface of a Water Molecule in the Field of a Lithium Positive IonE. Clementi, Herbert E. Popkie — 1972

Cited by

• Theoretical investigation of the potential energy, dipole moment and polarizability surfaces of the CH4 - N2 and C2H4 - C2H4 van der Waals complexesYulia N. Kalugina — 2010
• Intermolecular interactions : use of small basis sets in ab initio calculationsE. Kochanski — 1984
• SCF ab initio study of lithium-bonded complexesM. M. Szczȩśniak, H. Ratajczak — 1980
• Spherical tensor theory of long‐range interactions between two moleculesPiotr Piecuch — 1984
• Electric-field-variant orbitals. EFV GTO basis set for quadrupole polarizability calculations☆Krzysztof Woliński, Andrzej J. Sadlej — 1979
• H/He Molecules in strong electric fieldsWolfgang Gründler, Thomas Steinke, Peter Walther — 1990
• Static polarizabilities and hyperpolarizabilities, and multipole moments for Cl2 and Br2. Electron correlation and molecular vibration effectsEdet F. Archibong, Ajit J. Thakkar — 1993
• Invariance properties of the multipole expansion with respect to the choice of the coordinate systemLeszek Z. Stolarczyk, Lucjan Piela — 1979
• Accurate SCF calculations of the multipole moments and polarizabilities of acetylene, ethylene and ethaneRoger D. Amos, J. H. Williams — 1979
• The multireference constant denominator perturbation theory for one-particle systems and its application to the anharmonic oscillatorZhida Lan, John M. Cullen — 1990
• Invariance properties of the multipole expansionPiotr Piecuch — 1982
• Guidelines for development of basis sets for the first‐order intermolecular interaction energy calculationsW. Andrzej Sokalski, P. C. Hariharan, Joyce J. Kaufman — 1983
• Interactions of small gold clusters, Aun (n=1-3), with graphyne: theoretical investigation.Elmira Azizi, Zahra Aliakbar Tehrani, Zahra Jamshidi — 2014
• Electron donor‐acceptor complexes: Evaluation of MNDO as a computational tool to probe intermolecular interactionsWilliam A. Glauser, Douglas J. Raber, Brian Stevens — 1988
• Hydrocarbon long-range interaction coefficients from point charge model formulaeJonathan A. Yoffe — 1980
• Unraveling the effect of nitrogen doping on graphene nanoflakes and the adsorption properties of ionic liquids: A DFT studyMehdi Shakourian‐Fard, Hamid Reza Ghenaatian, Ganesh Kamath — 2020
• Density functional theory investigation into the interaction of deep eutectic solvents with amino acidsMehdi Shakourian‐Fard, Hamid Reza Ghenaatian, Vali Alizadeh — 2021
• Spherical tensor theory of long-range interactions in a system ofNarbitrary molecules including quantum-mechanical many-body effectsPiotr Piecuch — 1986
• Diode-laser measurements and calculations of N2-broadening coefficients in the ν7 band of ethyleneGhislain Blanquet, Jean-Pierre Bouanich, Jacques Walrand — 2004
• Molecular electric polarizabilitiesAndrzej J. Sadlej — 1978

Related papers

• SCF‐LCAO‐MO Wave Function for the 1Σg+ Ground State of C3E. Clementi, A. D. McLean — 1962
• Internal Rotation Barriers for Hydrazine and Hydroxylamine from Ab Initio LCAO—MO—SCF WavefunctionsWilliam H. Fink, Dorothy C. Pan, Leland C. Allen — 1967
• Ab initio non-paired spatial orbital wavefunction for benzeneDavid M. Hirst — 1977
• SCF Matrix Elements for a Phosphorus Oxide AnionDonald B. Boyd, William N. Lipscomb — 1968
• Molecular multipole moment calculations using universal systematic sequences of even-tempered basis setsDavid G. Bounds, Stephen Wilson — 1985
• Ketene in a Gaussian Basis: LCAO–MO–SCF Wavefunction, One‐Electron Properties, and Electron‐Density MapsJohn H. Letcher, Mark L. Unland, John R. Van Wazer — 1969
• Self‐Consistent Field Electron Distributions in Molecules with Second‐Row ElementsDonald B. Boyd — 1970
• Non-empirical LCAO-MO-SCF calculations with gaussian type functions on the electrocyclic transformation of cyclopropyl to allylDavid Clark, David R. Armstrong — 1969
• The photoionization of the 4S0 ground state of N-like Cr17+ ionK S Baliyan — 1991
• Higher Electric Multipole Moments for Some Polyatomic Molecules from Accurate SCF CalculationsTelhat, Özdoğan — 2002