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Introduction
I am currently working on the Criegee (CH2OO) intermediate kinetics with VOCs especially carbonyl compounds, which are relevant to the troposphere. I use Pulsed laser photolysis and Cavity Ring-Down Spectroscopy (CRDS) techniques to generate and probe the transient species, respectively, and study their reaction kinetics in gas phase. I also perform computational calculations to predict the mechanism, potential energy surfaces and kinetic branching ratios of possible reaction paths.
Skills and Expertise
Education
May 2016 - May 2018
Publications
Publications (3)
Temperature-dependent kinetics of Criegee intermediate (CH2OO) with 2-pentanone were performed at 258–318 K and 50 Torr using pulsed laser photolysis-cavity ring-down spectroscopy (PLP-CRDS) technique. The measured room temperature rate coefficient was (3.84 ± 0.24) × 10⁻¹³ cm³ molecule⁻¹ s⁻¹. The reaction follows a negative temperature dependency,...
The reactions of the simplest Criegee intermediate (CH2OO) with n-butyraldehyde (nBD) and isobutyraldehyde (iBD) were studied at 253–318 K and (50 ± 2) torr, using Cavity Ring-down spectroscopy (CRDS). The rate coefficients obtained at room temperature were (2.63 ± 0.14) × 10−12 and (2.20 ± 0.21) × 10−12 cm3 molecule−1 s−1 for nBD and iBD, respecti...
The temperature-dependent kinetics was investigated for the reaction of the simplest Criegee intermediate (CH2OO) with Methyl-ethyl ketone (CH3COC2H5, MEK). A direct method was employed to measure the rate of change of the concentration of CH2OO using a highly sensitive Pulsed Laser Photolysis-Cavity Ring-down Spectroscopy (PLP-CRDS) technique. The...
Questions
Questions (6)
I am getting a rate coefficient (Barts-Widom Phenomenological) to be zero for a unimolecular decomposition reaction. Similar reaction with another conformer of the same molecule gives some rate coefficient value. Kindly help.
I am trying to visualize the change in the molecular geometry along the reaction path using the output from the Polyrate17-C package for a gas phase addition reaction. As mentioned in the Polyrate manual, the '.fu27' file is supposed to be opened in the XMOL package. However, I have failed to do the same. Can anyone help? Is there any conversion of file type needed for the 'fu27' file to be opened in XMOL?
Below is the error statement I have got while doing the SP calculation through MDCI in ORCA.
"Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 0 on node cn262 exited on signal 9 (Killed).
--------------------------------------------------------------------------
[file orca_tools/qcmsg.cpp, line 458]:
.... aborting the run"
The input file, error file and the .out files are attached.
Help if you have any Idea about this error.
Is CCSD(T)-F12//aug-cc-pVTZ single point energy calculation possible in ORCA?
I AM GETTING AN ERROR CONTAINING SEGMENTATION VIOLATION WHILE PERFORMING IRC IN GAUSSIAN FOR ADDITION OF A RADICAL WITH A MOLECULE. I HAVE TRIED WITH DIFFERENT MAX POINTS AND STEPSIZES.
Can anyone send me a link for free software to predict the UV-VIS spectra of any molecule? (Please avoid suggesting Gaussian).