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Ab initio study, including electron correlation, of the electronic structures, the dipole moments, the static polarizabilities and of the harmonic force fields of H2CO, H2CS and H2SiO

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1007/978-3-662-28394-3openalex-snapshot

Molekülstruktur

inferredcites →https://doi.org/10.1007/bf00527479openalex-snapshot

Calcul th�orique des polarisabilit�s �lectroniques mol�culaires. Comparaison des diff�rentes m�thodes

inferredcites →https://doi.org/10.1007/bf00527480openalex-snapshot

Hartree-Fock calculation of the harmonic force constants and equilibrium geometry of formaldehyde

inferredcites →https://doi.org/10.1007/bf00548936openalex-snapshot

Equilibrium structure and harmonic force field of the known PH3 and the unknown PH5

inferredcites →https://doi.org/10.1007/bf00554533openalex-snapshot

The calculation of ground and excited state molecular polarizabilities: A simple perturbation treatment

inferredcites →https://doi.org/10.1007/bf00577165openalex-snapshot

SCF-CI studies on the electronic ground state of water: Potential energy hypersurface and spectroscopic constants

inferredcites →https://doi.org/10.1016/0009-2614(73)89031-1openalex-snapshot

Approximation of d- and f-type orbitals by spherical gaussian functions

inferredcites →https://doi.org/10.1016/0009-2614(73)89037-2openalex-snapshot

The general harmonic force field of formaldehyde

inferredcites →https://doi.org/10.1016/0022-2852(67)90069-0openalex-snapshot

Extremal properties of force constants

inferredcites →https://doi.org/10.1016/0022-2852(71)90219-0openalex-snapshot

The infrared spectrum of thioformaldehyde

inferredcites →https://doi.org/10.1016/0022-2852(71)90284-0openalex-snapshot

Microwave spectrum, ground state structure, and dipole moment of thioformaldehyde

inferredcites →https://doi.org/10.1016/0022-2852(75)90162-9openalex-snapshot

Matrix isolation study of the infrared spectrum of thioformaldehyde

inferredcites →https://doi.org/10.1016/0301-0104(74)80074-1openalex-snapshot

Non-empirical SCF and Cl Study of the ground and excited states of thioformaldehyde

inferredcites →https://doi.org/10.1021/cr60311a003openalex-snapshot

Thermochemistry and kinetics of sulfur-containing molecules and radicals

inferredcites →https://doi.org/10.1021/ed045p163openalex-snapshot

Bond energies in the interpretation of descriptive chemistry

inferredcites →https://doi.org/10.1021/j100621a027openalex-snapshot

Ab initio calculations for the ground and low-lying triplet states of thioformaldehyde

inferredcites →https://doi.org/10.1021/j100871a059openalex-snapshot

Ionization potential and heat of formation of thioformaldehyde

inferredcites →https://doi.org/10.1021/ja00431a006openalex-snapshot

One- and two-configuration Hartree-Fock limit predictions for the singlet-triplet separation in methylene and silylene

inferredcites →https://doi.org/10.1021/ja00435a055openalex-snapshot

Unstable intermediates. 4. Thioformaldehyde

inferredcites →https://doi.org/10.1021/ja00465a009openalex-snapshot

Stability and reactivity of the silicon-carbon double bond

inferredcites →https://doi.org/10.1021/ja00505a002openalex-snapshot

Nature of the semipolar XO bond. Comparative ab initio study of H3NO, H2NOH, H3PO, H2POH, H2P(O)F, H2SO, HSOH, HClO, ArO, and related molecules

inferredcites →https://doi.org/10.1021/ja00764a010openalex-snapshot

Atom dipole interaction model for molecular polarizability. Application to polyatomic molecules and determination of atom polarizabilities

inferredcites →https://doi.org/10.1021/ja00826a006openalex-snapshot

Ab initio calculations on large molecules using molecular fragments. Characterization of unsaturated sulfur-containing molecules

inferredcites →https://doi.org/10.1021/ja00846a011openalex-snapshot

Chemical bond in phosphoranes. Comparative ab initio study of difluorophosphorane phosphorane and the hypothetical molecules nitrogen difluoride trihydride and phosphorane

inferredcites →https://doi.org/10.1039/c29710000251openalex-snapshot

Dimethylsilanone from the pyrolysis of octamethylcyclotetrasiloxane

inferredcites →https://doi.org/10.1039/dc9776200020openalex-snapshot

Experimental determination of average and equilibrium structures of polyatomic gas molecules by diffraction and spectroscopic methods

inferredcites →https://doi.org/10.1063/1.1670299openalex-snapshot

Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree–Fock Calculations. I

inferredcites →https://doi.org/10.1063/1.1675005openalex-snapshot

Electric Dipole Moment of Diatomic Molecules by Configuration Interaction. I. Closed-Shell Molecules

inferredcites →https://doi.org/10.1063/1.1675590openalex-snapshot

Zero-Point Vibrational Corrections to One-Electron Properties of the Water Molecule in the Near-Hartree—Fock Limit

inferredcites →https://doi.org/10.1063/1.1679283openalex-snapshot

PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane

inferredcites →https://doi.org/10.1063/1.1682459openalex-snapshot

Molecular properties of excited electronic states: The ã 3A″ and Ã 1A″ states of formaldehyde

inferredcites →https://doi.org/10.1063/1.1696113openalex-snapshot

Gaussian-Type Functions for Polyatomic Systems. I

inferredcites →https://doi.org/10.1063/1.1740588openalex-snapshot

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

inferredcites →https://doi.org/10.1063/1.1747120openalex-snapshot

Rotation-Vibration Spectra of Diatomic and Simple Polyatomic Molecules with Long Absorbing Paths. II. The Spectrum of Carbon Monoxide below 1.2μ

inferredcites →https://doi.org/10.1063/1.430637openalex-snapshot

PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed-shell states

inferredcites →https://doi.org/10.1063/1.430638openalex-snapshot

inferredcites →https://doi.org/10.1063/1.431073openalex-snapshot

PNO–CI (pair natural-orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. III. The molecules MgH2, AlH3, SiH4, PH3 (planar and pyramidal), H2S, HCl, and the Ar atom

inferredcites →https://doi.org/10.1063/1.431254openalex-snapshot

PNO–CI (pair-natural-orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. IV. The molecules N2, F2, C2H2, C2H4, and C2H6

inferredcites →https://doi.org/10.1063/1.431665openalex-snapshot

PNO–CI and CEPA studies of electron correlation effects. III. Spectroscopic constants and dipole moment functions for the ground states of the first-row and second-row diatomic hydrides

inferredcites →https://doi.org/10.1063/1.432830openalex-snapshot

Electric dipole moment function of the X 1Σ+ state of CO: Vibration–rotation matrix elements for transitions of gas laser and astrophysical interest

inferredcites →https://doi.org/10.1063/1.432861openalex-snapshot

A b i n i t i o SCF and CI studies on the ground state of the water molecule. II. Potential energy and property surfaces

inferredcites →https://doi.org/10.1063/1.433741openalex-snapshot

Theoretical study of molecular dipole moment functions. I. The X 1Σ+ state of CO

inferredcites →https://doi.org/10.1080/00268976900100941openalex-snapshot

Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules

inferredcites →https://doi.org/10.1080/00268977000100541openalex-snapshot

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

inferredcites →https://doi.org/10.1080/00268977600100651openalex-snapshot

PNO-CI and PNO-CEPA studies of electron correlation effects

inferredcites →https://doi.org/10.1098/rspa.1966.0244openalex-snapshot

The polarization of laser light scattered by gases

inferredcites →https://doi.org/10.1143/jpsj.18.1174openalex-snapshot

Millimeter Wave Spectrum of Formaldehyde

inferredcites →https://doi.org/10.1351/pac197749070981openalex-snapshot

Quantum chemical studies of CO, CS and related double bonds

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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The Electron Density of Gamma-Pyrone and 1-Thiopyrone and Their 4-Thione Derivatives. Equilibrium Structures and Electron Distributions by Direct Integration of the Wave-Functions at the Hartree-Fock and Density Functional Level

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The Structural Chemistry of Organosilicon Compounds

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Die chemische Bindung bei den höheren Hauptgruppenelementen

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Chemical Bonding in Higher Main Group Elements

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Effect of electron correlation on theoretical vibrational frequencies

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The effect of electron correlation on the topological and atomic properties of the electron density distributions of molecules

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SCF, MP2, and CEPA‐1 calculations on the OH ‥ O hydrogen bonded complexes (H2O)2 and (H2O‐H2CO)

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H/He Molecules in strong electric fields

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Theoretische Chemie 1980

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Calculation of one‐electron properties using limited configuration interaction techniques

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The effect of correlation energy ( MP2 ) on computed vibrational frequencies

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Quantenchemische Ab‐initio‐Berechnungen an schwefelorganischen Verbindungen: Experimentelle und theoretische Untersuchungen an Thioformaldehyd und Dithioglyoxal

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Ab‐initio‐Berechnung des Schwingungsspektrums von Thioformaldehyd

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Theoretical Aspects of Bonding in Organosilicon Chemistry

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Electron Correlation in Molecules

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On expectation value calculations of one-electron properties using the coupled cluster wave functions

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Conformation analysis of formic acid. Extended basis set SCF and CEPA calculations

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Comparison of CEPA and CP-MET methods

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Nonempirical MO LCAO SCF calculations of the force fields and vibrational spectra of polyatomic inorganic molecules

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Nonempirical calculations of molecular characteristics

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Theoretical investigation of all possible channels of isomerization and dissociation reactions of the formaldehyde molecule

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Comparison of CEPA and CP-MET methods

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Geometries and vibrational frequencies for silanone, silanoic acid and silicic acid

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Spectroscopic properties of CS and HCS+ from ab initio calculations

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AB initio calculations of the molecular structures and the electronic properties of sulphur-containing compounds Part I. Sulphido borons; RBS (R H, CH3, NH2, OH, F and CI)

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AB initio calculations of the molecular structures and the electronic properties of sulphur-containing compounds Part II. Thiocarbonyls; RHCS (RH, CH3, NH2 and OH)

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Novel 2,4-disilathietane ring system from [2 + 2]cycloaddition of 1,1-dimethyl-1-silaethylene,Me2SiCH2, to dimethylsilanthione, Me2SiS. Perturbation molecular orbital (PMO) study on reactivity of intermediates with a double-bonded silicon atom

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A quantum-chemical study of the adsorption of water, formaldehyde and ammonia on copper surfaces and water on ZnO(0001)

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Ab initio calculations of the molecular structures and the electronic properties of sulphur-containing compounds

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Ab initio calculations of the molecular structures and the electronic properties of sulphur-containing compounds

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The effect of inner-shell polarization on diagonal stretching force constants

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Gauge-dependent ket calculation of the magnetic properties of molecules

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Gauge-dependent ket calculation of the magnetic properties of molecules

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Determination and use of response densities

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Theoretical studies of the electronic spectrum of thioformaldehyde

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Finite-field many-body perturbation theory. VI. Multipole polarizabilities of beryllium. A comparative study

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On the calculation of dipole moment and polarizability derivatives by the analytical energy gradient method: Application to the formaldehyde molecule

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Estimation of electronic correlation energies and binding energies for molecules composed of first-row atoms

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Ab initio study of the vertical spectrum and ionization potentials of silanethione (H2SiS)

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Zeolite H-ZSM-5 as a pseudo-transition metal

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FTIR spectra of the hydrogen-bonded complex H2CS⋯HCl in solid Ar, N2, and Xe

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Structure of germanone and germathione through ab initio calculations

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Chapter 10 Ab initio calculations of raman intensities

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Benchmark ab initio calculations of formaldehyde, H2CO

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H2XO and (CH3)2XO Compounds (X = C, Si, Ge, Sn, Pb): Double Bonds vs Carbene-Like StructuresCan the Metal Compounds Exist at All?

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Isolation of a Lewis acid-base stabilized stannanone

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The low-lying electronic states of 4H-pyran-4-thione; a photoionization and vacuum ultraviolet absorption study, with interpretation by configuration interaction and density functional calculations for the ionic and singlet states

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MCSCF calculation of the dipole moment function of CO

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An SCF calculation of the derivatives of the multipole moments and polarizabilities of formaldehyde

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Ab initiocalculations of static dipole polarizabilities using improved virtual orbitals and symmetry adapted polarization functions

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CEPA calculations on highly excited states:2Sigma+Rydberg series of NO

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Calculation of dynamic polarizabilities with a multideterminental ket including a dipole-moment factor: Extrapolation method and application to Li2 , LiH, and CO

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Electron-correlation and relativistic contributions to atomic dipole polarizabilities: Alkali-metal atoms

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The thermolysis of ε-halodisilanes: a preference for 1,2-Si Si → O rearrangement or Si—O cleavage over Si=O bond formation

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Silacyclopropylidène : applications en synthèse et en chimie de coordination

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