Journal ArticleDOI
The general harmonic force field of formaldehyde
J.L. Duncan,P.D. Mallinson +1 more
Reads0
Chats0
TLDR
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
More filters
Journal ArticleDOI
On the high accuracy of mp2-optimised geometmes and harmonic frequencies with large basis sets
TL;DR: In this article, an efficient procedure for the calculation of second derivatives of the energy at the closed-shell second-order Moller-Plesset (MP2) level of accuracy is described.
Journal ArticleDOI
A New dimension to quantum chemistry: Theoretical methods for the analytic evaluation of first, second, and third derivatives of the molecular electronic energy with respect to nuclear coordinates
TL;DR: The theoretical development of analytical derivative methods for single-configuration self-consistent field (SCF) and configuration interaction (CI) wavefunctions has been described in this paper.
Journal ArticleDOI
Hessian‐biased force fields from combining theory and experiment
TL;DR: In this article, a new approach of combining experimental and theoretical information to develop accurate valence force fields is described, which combines the Hessian from ab initio calculations with the structural and spectroscopic data from experiment to generate a new Hessian that is used for extracting force fields.
Journal ArticleDOI
Microwave spectra and centrifugal distortion constants of formic acid containing 13C and 18O: Refinement of the harmonic force field and the molecular structure
R.Wellington Davis,A.G. Robiette,M.C.L. Gerry,E. Bjarnov,E. Bjarnov,G. Winnewisser,G. Winnewisser +6 more
TL;DR: In this article, the rotational spectra of H 13 COOH, HC 18 OOH, and HCO 18 OH have been measured in the frequency region 8-185 GHz.
Journal ArticleDOI
Fourier transform infrared spectra of H2CS and D2CS
P.H. Turner,L. Halonen,Ian Mills +2 more
TL;DR: In this article, the vibrational band origins and rotational constants were determined for the infrared spectra of thoformaldehyde, H2CS and D2CS at a resolution of better than 0.1 cm−1 from 4000 to 400 cm −1 using a Nicolet FTIR system.
References
More filters
Journal ArticleDOI
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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.