Shaumik Ray

8 Questions 18 Answers 0 Followers

Questions related from Shaumik Ray

How to choose planes in in-plane and out-of-plane bending modes of SiO4 tetrahedra (as seen in cement chemistry)?

The two primary peaks due to SiO4 in the FIR range is at around 450 cm-1 and another around 520 cm-1. The peak at 450 cm-1 is due to O-Si-O in-plane bending while at around 520 cm-1 is due to...

30 August 2016 4,501 3 View

From which company can I purchase spectroscopic grade High Density Polyethylene (HDPE) powder for FTIR (FIR) experiments?

I am looking to purchase spectroscopic grade HDPE (very fine powder form) for my experiments. I know Sigma Aldrich sells spectrophotometric grade HDPE (particle size is 100 microns). Any other...

07 May 2016 6,258 5 View

Which is the most preferred simulation package to do DFT based simulations to calculate vibrational frequencies of cement materials (C2S, C3S, CSH) ?

I am looking to simulate IR frequencies of cement materials for deeper understanding of the vibrational modes. Even though there are many papers in simulating different cement characteristics, I...

21 April 2016 6,237 5 View

Why the MIR Interferogram (DTGS-KBr detector) is not being shown in FTIR spectrometer, even though the FIR interferogram is coming?

We have a FTIR Spectrometer in our lab. It suddenly stopped showing the interferogram when we are scanning in the MIR range (after putting the correct beam splitter). However, the reference...

19 February 2016 9,739 3 View

Is there a simulation software package which can simulate IR vibrational frequencies of ionic bonds?

I would like to check the IR spectra of ionic bonds like dicalcium silicate, tricalcium silicate and I need a software package which can simulate ionic bonds.

17 February 2015 580 5 View

Should the maximum photocurrent in Transmission and Reflection mode in a CW THz system be the same at a given frequency?

I am setting up a CW THz system and have put together both transmission as well as reflection mode setups. Although the maximum photocurrent I am getting for the transmission mode is around 30 nA...

19 June 2014 9,992 2 View

Where can I find the position of hydrogen atoms in Thymine?

I am drawing a crystal structure of Thymine (to study the vibrational IR frequencies) and have created the structure by giving positions of carbon, nitrogen and oxygen in VESTA. However, from the...

20 January 2014 9,336 3 View

Where can I find the crystal structure of 2-Formylbenzonitrile, 3-Formylbenzonitrile, and 4-Formylbenzonitrile?

How are multiple molecules connected for the isomers? I am trying to get the details because I want to check the simulations in a DFT Software and match with my experimental results. I found a...

05 June 2013 9,839 5 View