Modeling and spectral simulation of matrix-isolated molecules by density functional calculations: A case study on formic acid dimer

2010 ◽  
Vol 133 (21) ◽  
pp. 214502 ◽  
Author(s):  
Fumiyuki Ito
Keyword(s):  
Formic Acid ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Spectral Simulation ◽  
Isolated Molecules

Preliminary density functional calculations on the formic acid dimer

1995 ◽  
Vol 19 (3) ◽  
pp. 181-187 ◽  
Author(s):  
Henryk Chojnacki ◽  
Jan Andzelm ◽  
Dzung T. Nguyen ◽  
W.Andrzej Sokalski
Keyword(s):  
Formic Acid ◽  
Density Functional Calculations ◽  
Density Functional

scholarly journals Hybrid density-functional calculations of formic acid on anatase TiO2 (101) surfaces

2017 ◽  
Author(s):  
Andreia Luisa da Rosa ◽  
Liangzhi Kou ◽  
Thomas Frauenheim ◽  
Erika Nascimento Lima
Keyword(s):  
Formic Acid ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Hybrid Density Functional

scholarly journals Dynamic versus Static Approach to Theoretical Anharmonic Vibrational Spectroscopy of Molecular Species Elevant to Atmospheric Chemistry: A Case Study of Formic Acid

2018 ◽  
Vol 19 (2) ◽  
pp. 119-130 ◽  
Author(s):  
Bojana Koteska ◽  
Verce Manevska ◽  
Anastas Mishev ◽  
Ljupco Pejov
Keyword(s):  
Formic Acid ◽  
Molecular Species ◽  
Atmospheric Chemistry ◽  
Density Functional ◽  
Tight Binding ◽  
Climate Science ◽  
Md Simulations ◽  
Covalently Bonded ◽  
Static Approach

Vibrational spectra of the two conformers of the free formic acid molecule are computed by two approaches, with a special emphasis on the region of O-H stretching modes. The first approach (referred to as a static one) is based on sequential computation of anharmonic O-H stretching vibrational potential and numerical solution of the vibrational Schr\"{o}dinger equation by the Numerov method. The second approach (referred to as a dynamic one) is based on molecular dynamics (MD) simulations performed within the atom-centered density matrix propagation scheme (ADMP) followed by spectral analysis of the velocity-velocity and dipole moment autocorrelation functions computed from the ADMP MD trajectories. All calculations are carried out within the density functional tight binding (DFTB) formalism. The computed properties are compared to the available experimental data and the advantages of the dynamic versus the static approach are outlined and analyzed in the context of detection of individual and non-covalently bonded molecular species relevant to climate science and atmospheric chemistry.

Density functional calculations of Van der Waals clusters: NeN2+ as a case study

1997 ◽  
Vol 276 (1-2) ◽  
pp. 9-12
Author(s):  
V. Subramanian ◽  
K. Venkatesh ◽  
D.Mary Prabha ◽  
T. Ramasami
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Clusters

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

2011 ◽  
Vol 2 (2) ◽  
pp. 139-141
Author(s):  
Vinita Prajapati ◽  
◽  
P.L.Verma P.L.Verma ◽  
Dhirendra Prajapati ◽  
B.K.Gupta B.K.Gupta
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional Calculations ◽  
Density Functional

Tuning Transition Metal Carbides Activity by Surface Metal Alloying: Case Study on CO2 Capture and Activation

2018 ◽  
Author(s):  
Marti Lopez ◽  
Luke Broderick ◽  
John J Carey ◽  
Francesc Vines ◽  
Michael Nolan ◽  
...  
Keyword(s):  
Transition Metal ◽  
Co2 Capture ◽  
Density Functional ◽  
Deep Understanding ◽  
Metal Carbides ◽  
Transition Metal Carbides ◽  
Adsorption Sites ◽  
Surface Metal ◽  
A Minor

<div>CO2 is one of the main actors in the greenhouse effect and its removal from the atmosphere is becoming an urgent need. Thus, CO2 capture and storage (CCS) and CO2 capture and usage (CCU) technologies are intensively investigated as technologies to decrease the concentration</div><div>of atmospheric CO2. Both CCS and CCU require appropriate materials to adsorb/release and adsorb/activate CO2, respectively. Recently, it has been theoretically and experimentally shown that transition metal carbides (TMC) are able to capture, store, and activate CO2. To further improve the adsorption capacity of these materials, a deep understanding of the atomic level processes involved is essential. In the present work, we theoretically investigate the possible effects of surface metal doping of these TMCs by taking TiC as a textbook case and Cr, Hf, Mo, Nb, Ta, V, W, and Zr as dopants. Using periodic slab models with large</div><div>supercells and state-of-the-art density functional theory based calculations we show that CO2 adsorption is enhanced by doping with metals down a group but worsened along the d series. Adsorption sites, dispersion and coverage appear to play a minor, secondary constant effect. The dopant-induced adsorption enhancement is highly biased by the charge rearrangement at the surface. In all cases, CO2 activation is found but doping can shift the desorption temperature by up to 135 K.</div>

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