Journal ArticleDOI
The general harmonic force field of formaldehyde
J.L. Duncan,P.D. Mallinson +1 more
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The use of recently available frequency, 13C frequency shift, Coriolis coupling, and centrifugal distortion data enables the GHFF of formaldehyde to be determined with some degree of precision as discussed by the authors.About:
This article is published in Chemical Physics Letters.The article was published on 1973-12-15. It has received 109 citations till now.read more
Citations
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Calculation of optimum geometries and force fields by the CNDO/force method
TL;DR: In this article, CNDO/force calculations have been performed on a series of molecules, H2CO, F2C, CF4, CHF3, CH2F2 and CH3F, and the optimum geometries and force fields are reported.
Journal ArticleDOI
Photodissociation dynamics of small polyatomics: Isolated molecule behavior and collision induced effects
TL;DR: In this article, a conceptually simple theoretical approach to the study of photodissociation of small polyatomics at low pressures is presented, which employs a realistic Hamiltonian and solves numerically for the ensuing dynamics.
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Force field calculations for formamide, acetamide, and urea using the CNDO/force method
A. Annamalai,Surjit Singh +1 more
TL;DR: In this paper, CNDO/force calculations are employed to evaluate theoretical force fields for formamide, acetamide, and urea, and the experimental force fields are obtained for the condensed phases as well as monomeric species using vibrational frequencies by carrying out least squares refinement.
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Large basis set calculations using Brueckner theory
TL;DR: In this paper, the Brueckner doubles method was used to calculate equilibrium geometries and harmonic vibrational frequencies for HF, N2, H2O, NH3, CH4, HCN, H 2CO, NNO, and O3.
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Quantum chemical calculations of formyl radicals
W. Bleicher,Peter Botschwina +1 more
TL;DR: The ground state (2 A′) of the fluoroformyl radical, FCO, has been investigated by the unrestricted Hartree-Fock method as mentioned in this paper, which has been applied to calculate the complete quadratic force field and the diagonal cubic force constants.
References
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Microwave Spectrum of Formaldehyde II. Molecular Structure in the Ground State
TL;DR: In this article, the rotational constants for the isotopic formaldehyde molecules H 2 CO, H 2 C 13 O, D 2 CO and D 3 CO were determined from the parameters used in the analysis of K-type doubling spectra and the frequencies of 1 01 ←0 00 transitions.
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Accurate force constants from heavy isotopic substitution—I. 12CF4 and 13CF4
A.A. Chalmers,D.C. McKean +1 more
TL;DR: In this paper, a brief outline is given of the two principal ways of determining force constants, the method of force constant refinement and force constant display, with particular reference to the assessment of error in the frequency data employed.
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Microwave Spectrum of Formaldehyde : III. Vibration-Rotation Interaction
Takeshi Oka,Yonezo Morino +1 more
TL;DR: In this paper, the authors used the vibration-rotation theory for the analysis of the microwave spectrum of formaldehyde molecules and calculated the distortion constants, inertia defects and Coriolis coupling constants.
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Microwave Spectrum of Formaldehyde I. K-type Doubling Spectra
TL;DR: In this article, microwave spectral lines for the direct transitions between the K -type doublets were measured from 3 kMc to 40 kMc for H 2 CO and for its isotopically substituted molecules HDCO, H 2 C 13 O and H 2 O 18.
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The Infrared and Raman Spectra of Formaldehyde‐d1 Vapor
TL;DR: In this paper, the rotational constant for the symmetric top approximation was found to be 5.47±0.03 cm −1. This value, combined with the rotations of H2CO obtained by Dieke and Kistiakowsky, yields approximate molecular dimensions for the ground state of formaldehyde.