Recent questions in Quantum Chemistry

0 votes

1 answer 77 views

Calculate the electronic and optical properties such as bandgap energy, Exciton binding energy, and absorption coefficient of a CdSe quantum dot having a diameter of 3.5 nm using Density Functional Theory.

asked Jan 23 in Quantum Chemistry by OmerFinsch09 (2.1k points)

0 votes

1 answer 80 views

Calculate the bond angles and molecular geometry of the methane (CH4) molecule by using quantum chemistry principles.

asked Jan 23 in Quantum Chemistry by RosettaMcinn (1.7k points)

0 votes

1 answer 46 views

Calculate the band gap and optical absorption spectrum of a graphene monolayer using quantum chemical calculations and compare it with that of a MoS2 monolayer. Which material would be more suitable for optoelectronic devices? Explain your reasoning.

asked Jan 23 in Quantum Chemistry by CandelariaFe (1.6k points)

0 votes

1 answer 69 views

Assuming that the student has knowledge about the harmonic oscillator model, the problem could be:Calculate the molecular vibrational frequencies and corresponding infrared spectra of a carbon monoxide (CO) molecule using the harmonic oscillator model. Given the following bond lengths and force constants:- Bond length of the CO bond in the ground state: 1.128 angstroms- Force constant of the CO bond in the ground state: 1880 N/m

asked Jan 22 in Quantum Chemistry by BroderickHom (2.1k points)

Page:

« prev
1
...
31
32
33
34
35

Recent questions in Quantum Chemistry

...