scholarly journals The water–carbon monoxide dimer: new infrared spectra, ab initio rovibrational energy level calculations, and an interesting in-termolecular mode

2019 ◽  
Vol 21 (27) ◽  
pp. 14911-14922 ◽  
Author(s):  
A. J. Barclay ◽  
A. van der Avoird ◽  
A. R. W. McKellar ◽  
N. Moazzen-Ahmadi
Keyword(s):  
Carbon Monoxide ◽  
Energy Level ◽  
Ab Initio ◽  
Infrared Spectra ◽  
Potential Surface ◽  
Bound State ◽  
Intermolecular Potential ◽  
High Level

Bound state rovibrational energy level calculations using a high-level intermolecular potential surface are reported for H2O–CO and D2O–CO.

scholarly journals An ab initio intermolecular potential for the carbon monoxide dimer (CO)2

1990 ◽  
Vol 92 (12) ◽  
pp. 7498-7504 ◽  
Author(s):  
A. van der Pol ◽  
A. van der Avoird ◽  
P. E. S. Wormer
Keyword(s):  
Carbon Monoxide ◽  
Ab Initio ◽  
Intermolecular Potential

scholarly journals Ab Initio Treatment of the Chemical Reaction Precursor Complex Br(2P)−HCN. 2. Bound-State Calculations and Infrared Spectra†

2007 ◽  
Vol 111 (31) ◽  
pp. 7270-7281 ◽  
Author(s):  
Anna V. Fishchuk ◽  
Jeremy M. Merritt ◽  
Gerrit C. Groenenboom ◽  
Ad van der Avoird
Keyword(s):  
Ab Initio ◽  
Chemical Reaction ◽  
Infrared Spectra ◽  
Bound State ◽  
Precursor Complex

Ab initio study of the intermolecular potential surface of He–NH3

1999 ◽  
Vol 313 (1-2) ◽  
pp. 313-320 ◽  
Author(s):  
Zhiru Li ◽  
Arthur Chou ◽  
Fu-Ming Tao
Keyword(s):  
Ab Initio ◽  
Potential Surface ◽  
Intermolecular Potential ◽  
Ab Initio Study

scholarly journals High Level ab Initio Study of Intermolecular Potential for the RgHX Complexs

2001 ◽  
Vol 17 (11) ◽  
pp. 1013-1020
Author(s):  
Zhang Yu ◽  
◽  
Shi Hong-Yun ◽  
Wang Wei-Zhou
Keyword(s):  
Ab Initio ◽  
Intermolecular Potential ◽  
Ab Initio Study ◽  
High Level

scholarly journals Cross Second Virial Coefficient of the H2O–CO System from a New Ab Initio Pair Potential

2022 ◽  
Vol 43 (2) ◽  
Author(s):  
Robert Hellmann
Keyword(s):  
Ab Initio ◽  
Virial Coefficient ◽  
Second Virial Coefficient ◽  
Pair Potential ◽  
Intermolecular Potential ◽  
Dilute Gas ◽  
The Cross ◽  
Predicted Values ◽  
High Level ◽  
Thomson Coefficient

AbstractThe cross second virial coefficient $$B_{12}$$ B 12 for the interaction between water (H2O) and carbon monoxide (CO) was obtained with low uncertainty at temperatures from 200 K to 2000 K employing a new intermolecular potential energy surface (PES) for the H2O–CO system. This PES was fitted to interaction energies determined for about 58 000 H2O–CO configurations using high-level quantum-chemical ab initio methods up to coupled cluster with single, double, and perturbative triple excitations [CCSD(T)]. The cross second virial coefficient $$B_{12}$$ B 12 was extracted from the PES using a semiclassical approach. An accurate correlation of the calculated $$B_{12}$$ B 12 values was used to determine the dilute gas cross isothermal Joule–Thomson coefficient, $$\phi _{12}=B_{12}-T(\mathrm {d}B_{12}/\mathrm {d}T)$$ ϕ 12 = B 12 - T ( d B 12 / d T ) . The predicted values for both $$B_{12}$$ B 12 and $$\phi _{12}$$ ϕ 12 agree reasonably well with the few existing experimental data and older calculated values and should be the most accurate estimates of these quantities to date.

scholarly journals Theoretical calculation of a full-dimensional ab initio potential energy surface and prediction of infrared spectra for Xe–CS2

RSC Advances ◽  
2019 ◽  
Vol 9 (36) ◽  
pp. 20925-20930
Author(s):  
Miao Qin ◽  
Xiuchan Xiao ◽  
Hua Zhu
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Theoretical Calculation ◽  
Infrared Spectra ◽  
Energy Surface ◽  
Intermolecular Potential ◽  
Contour Plot

Contour plot (in cm−1) of the averaged intermolecular potential energy surface for Xe–CS2 with CS2 at the ν1 + ν3 excited state.

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