Intermolecular configurations dominated by quadrupole–quadrupole electrostatic interactions: explicit correlation treatment of the five-dimensional potential energy surface and infrared spectra for the CO–N2 complex

2018 ◽  
Vol 20 (3) ◽  
pp. 2036-2047 ◽  
Author(s):  
Jing-Min Liu ◽  
Yu Zhai ◽  
Xiao-Long Zhang ◽  
Hui Li
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Infrared Spectra ◽  
Electrostatic Interactions ◽  
Energy Surface ◽  
Experimental Results ◽  
Intermolecular Potential ◽  
Quantum Mechanical ◽  
Explicit Correlation ◽  
Good Agreement

Quantum mechanical average over rovibrational wavefunction based on new intermolecular potential energy surface has been done to get molecular alignment for CO–N2 complex, which is in good agreement with experimental results.

scholarly journals Rotational quenching of HD induced by collisions with H2 molecules

2019 ◽  
Vol 488 (1) ◽  
pp. 381-386
Author(s):  
Yier Wan ◽  
N Balakrishnan ◽  
B H Yang ◽  
R C Forrey ◽  
P C Stancil
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Sections ◽  
Energy Surface ◽  
Rate Coefficients ◽  
Quantum Mechanical ◽  
Cooling Efficiency ◽  
Close Coupling ◽  
Rotational Transitions ◽  
Good Agreement

ABSTRACT Rate coefficients for rotational transitions in HD induced by H2 impact for rotational levels of HD j ≤ 8 and temperatures 10 K ≤ T ≤ 5000 K are reported. The quantum mechanical close-coupling (CC) method and the coupled-states (CS) decoupling approximation are used to obtain the cross-sections employing the most recent highly accurate H2–H2 potential energy surface (PES). Our results are in good agreement with previous calculations for low-lying rotational transitions The cooling efficiency of HD compared with H2 and astrophysical applications are briefly discussed.

scholarly journals Computational Study of the Ro-Vibrational Spectrum of CO-CO2

2019 ◽  
Author(s):  
Eduardo Castro-Juárez, ◽  
Xiaogang Wang ◽  
Tucker Carrington ◽  
Ernesto Quintas Sanchez ◽  
Dawes, Richard
Keyword(s):  
Potential Energy ◽  
Vibrational Spectrum ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Computational Study ◽  
Experimental Results ◽  
Intermolecular Potential ◽  
Rotational Constants ◽  
Out Of Plane ◽  
Vibrational Energies

<p>We report an accurate intermolecular potential energy surface for CO-CO2. We compute and assign many ro-vibrational energies and wavefunctions For both isomers, the fundamental transition frequencies agree well with previous experimental results. The rotational constants also agree well with their experimental counterparts. Vibration along the out-of-plane coordinates is very floppy.<br></p>

POTENTIAL ENERGY SURFACE, MICROWAVE AND INFRARED SPECTRA OF THE Xe–CO2 COMPLEX FROM AB INITIO CALCULATIONS

2012 ◽  
Vol 11 (03) ◽  
pp. 537-546 ◽  
Author(s):  
MIN CHEN ◽  
HUA ZHU
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Infrared Spectra ◽  
Global Minimum ◽  
Energy Surface ◽  
Energy Levels ◽  
Three Dimensional ◽  
Lanczos Algorithm ◽  
Stretching Vibration ◽  
Good Agreement

We present a new three-dimensional potential energy surface for Xe–CO2 including the Q3 normal mode for the υ3 antisymmetric stretching vibration of the CO2 molecule. Two vibrationally adiabatic potentials with CO2 in both the ground (υ3 = 0) and the first excited (υ3 = 1) states are generated by the integration of this potential over the Q3 coordinate. Each potential is found to have a T-shaped global minimum. The radial DVR/angular FBR method and the Lanczos algorithm are employed to calculate the rovibrational energy levels. The calculated band origin shifts, microwave and infrared spectra based on the two averaged potentials are in good agreement with the available experimental data.

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.

scholarly journals Computational Study of the Ro-Vibrational Spectrum of CO-CO2

2019 ◽  
Author(s):  
Eduardo Castro-Juárez, ◽  
Xiaogang Wang ◽  
Tucker Carrington ◽  
Ernesto Quintas Sanchez ◽  
Dawes, Richard
Keyword(s):  
Potential Energy ◽  
Vibrational Spectrum ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Computational Study ◽  
Experimental Results ◽  
Intermolecular Potential ◽  
Rotational Constants ◽  
Out Of Plane ◽  
Vibrational Energies

<p>We report an accurate intermolecular potential energy surface for CO-CO2. We compute and assign many ro-vibrational energies and wavefunctions For both isomers, the fundamental transition frequencies agree well with previous experimental results. The rotational constants also agree well with their experimental counterparts. Vibration along the out-of-plane coordinates is very floppy.<br></p>

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