The anharmonic force field and equilibrium molecular structure of ketene

ALL East, WD Allen, SJ Klippenstein - The Journal of chemical physics, 1995 - pubs.aip.org
A comprehensive anharmonic vibrational analysis of isotopic ketenes has been performed
on the basis of a complete ab initio quartic force field constructed by means of second‐order …

Improved semi-experimental equilibrium structure and high-level theoretical structures of ketene

HH Smith, BJ Esselman, SA Wood… - The Journal of …, 2023 - pubs.aip.org
The millimeter-wave rotational spectrum of ketene (H 2 C= C= O) has been collected and
analyzed from 130 to 750 GHz, providing highly precise spectroscopic constants from a …

Variational quantum mechanical and active database approaches to the rotational-vibrational spectroscopy of ketene, H2CCO

C Fábri, E Mátyus, T Furtenbacher, L Nemes… - The Journal of …, 2011 - pubs.aip.org
A variational quantum mechanical protocol is presented for the computation of rovibrational
energy levels of semirigid molecules using discrete variable representation of the Eckart …

Microwave spectrum of ketene

RD Brown, PD Godfrey, D McNaughton… - Journal of Molecular …, 1990 - Elsevier
A new Stark-modulated submillimeter-wave spectrometer is described. This spectrometer
has been used to analyze the microwave spectrum of three isotopomers (heavy atoms) of …

A combined empirical-ab initio determination of the general harmonic force field of ketene

JL Duncan, AM Ferguson, J Harper… - Journal of Molecular …, 1987 - Elsevier
The general harmonic force field (GHFF) of ketene has been determined through a joint
empirical-ab initio investigation. Perturbations in the infrared spectra of all isotopic species …

High-resolution infrared rovibrational studies of the A1 species fundamentals of isotopic ketenes

JL Duncan, AM Ferguson, J Harper, KH Tonge… - Journal of Molecular …, 1987 - Elsevier
The four A 1-species fundamentals of ketene have been analyzed at a resolution of 0.05
cm− 1. Assignments are made for J≤ 36 and K a≤ 7, and asymmetry splittings observed for …

Diborane: Infrared spectra of gaseous and crystalline phases, and a complete vibrational assignment

JL Duncan, DC McKean, I Torto, GD Nivellini - Journal of Molecular …, 1981 - Elsevier
A thorough investigation of the infrared spectra in the gas phase and polycrystalline films of
normal and 10 B enriched samples of B 2 H 6 and B 2 D 6 has been made with a resolution …

Periodic group relationships in the spectroscopy of the carbonyls, ketenes and nitriles: the effect of substitution by sulfur, selenium, and phosphorus

DJ Clouthier, PL Corio, ND Epiotis… - … and Mechanisms in the …, 1989 - Springer
Sufficient data are now available to study trends in the spectra of molecules on substitution
with progressively heavier atoms down the periodic table. We have chosen the carbonyls …

Time‐resolved diode laser spectroscopy of the ν6 band of propargyl produced by the UV photolysis of allene

K Tanaka, T Harada, K Sakaguchi, K Harada… - The Journal of …, 1995 - pubs.aip.org
The propargyl radical (CH2C≡ CH) produced by the ArF excimer laser photolysis of allene
was observed by time‐resolved infrared diode laser spectroscopy. More than one hundred …

Millimeter Wave Rotational Spectrum and Centrifugal Distortion of Thioketene, H2C==C=S

M Winnewisser, E Schäfer - Zeitschrift für Naturforschung A, 1980 - degruyter.com
Abstract a-type rotational transitions of molecules in the vibrational ground state of
thioketene, H2C= C= S, have been measured in the millimeter wavelength region. The …