<p>Uploaded by E.S. Medvedev, 14 March 2018</p> <p>This is a preliminary version of the paper by V.V. Meshkov, A.V. Stolyarov, A.Yu. Ermilov, E.S. Medvedev, V.G. Ushakov, and I.E. Gordon, "Semi-empirical ground-state potential of carbon monoxide with physical behavior in the limits of small and large interatomic separations" to be submitted to J. Chem. Phys. (in preparation).</p> <p>During the work, several versions of the model potential were created denoted as U1, U2, etc. Here, U5 is presented, with which calculations were performed in the paper by E.S. Medvedev and V.G. Ushakov, "High sensitivity of the anomalies in the rotational and ro-vibrational bands of carbon monoxide to small changes in the molecular potential and dipole moment...
Crystal structure prediction methods and first-principles calculations have been used to explore low...
International audienceWe have analyzed 10 room temperature spectra of the fundamental band of CO and...
The bonding mechanisms between the first-row transition metal and carbon monoxide were discussed. Th...
Author Institution: Departement of Chemistry, Dalhousie University; Department of Chemistry, Interco...
This effort has been supported by NASA through EOS grant NNX11AF91G and Planetary Atmospheres grant...
Contains fulltext : 6967.pdf (publisher's version ) (Open Access
The potential energy surface for the X 1∑+ , A1 π, D´1∑+, B1∑+,E1π,C1∑+ and C´1∑+ of...
$^{*}$Formerly of the Theoretical Chemistry Department, Cambridge University, England. $^{1}$W. Mo...
Using quantum molecular dynamic simulations, we have studied the thermophysical properties of warm d...
Author Institution: Department of Chemistry, Indiana University-Purctue UniversityThe molecular mech...
The infrared spectrum of CO 2-(pH 2) 2 trimers is predicted by performing exact basis-set calculatio...
$^{a}$J. M. Brown and J. K. G. Watson, J. Mol. Spec. 148, 371(1991). $^{b}$P. Pyykk\""o, M. Seth, Th...
The influence of electrostatic multipole moments up to hexadecapole on the dynamics of photodissocia...
We report an experimental and theoretical study of single-molecule inner-shell photoemission measure...
A method is developed that gives a unified perspective on the nature of a wide range of pairwise int...
Crystal structure prediction methods and first-principles calculations have been used to explore low...
International audienceWe have analyzed 10 room temperature spectra of the fundamental band of CO and...
The bonding mechanisms between the first-row transition metal and carbon monoxide were discussed. Th...
Author Institution: Departement of Chemistry, Dalhousie University; Department of Chemistry, Interco...
This effort has been supported by NASA through EOS grant NNX11AF91G and Planetary Atmospheres grant...
Contains fulltext : 6967.pdf (publisher's version ) (Open Access
The potential energy surface for the X 1∑+ , A1 π, D´1∑+, B1∑+,E1π,C1∑+ and C´1∑+ of...
$^{*}$Formerly of the Theoretical Chemistry Department, Cambridge University, England. $^{1}$W. Mo...
Using quantum molecular dynamic simulations, we have studied the thermophysical properties of warm d...
Author Institution: Department of Chemistry, Indiana University-Purctue UniversityThe molecular mech...
The infrared spectrum of CO 2-(pH 2) 2 trimers is predicted by performing exact basis-set calculatio...
$^{a}$J. M. Brown and J. K. G. Watson, J. Mol. Spec. 148, 371(1991). $^{b}$P. Pyykk\""o, M. Seth, Th...
The influence of electrostatic multipole moments up to hexadecapole on the dynamics of photodissocia...
We report an experimental and theoretical study of single-molecule inner-shell photoemission measure...
A method is developed that gives a unified perspective on the nature of a wide range of pairwise int...
Crystal structure prediction methods and first-principles calculations have been used to explore low...
International audienceWe have analyzed 10 room temperature spectra of the fundamental band of CO and...
The bonding mechanisms between the first-row transition metal and carbon monoxide were discussed. Th...