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.

POTENTIAL ENERGY SURFACES AND MICROWAVE SPECTRA FOR 20Ne–13C16O2, 22Ne–12C16O2 and 22Ne–13C16O2 COMPLEXES

2012 ◽  
Vol 11 (06) ◽  
pp. 1175-1182 ◽  
Author(s):  
RONG CHEN ◽  
HUA ZHU
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Global Minimum ◽  
Energy Levels ◽  
Three Dimensional ◽  
Lanczos Algorithm ◽  
Potential Surfaces ◽  
Microwave Spectra ◽  
Stretching Vibration ◽  
Energy Surfaces

We report averaged potential energy surfaces for isotopic Ne–CO2 complexes (20 Ne –13 C 16 O 2, 22 Ne –12 C 16 O 2 and 22 Ne –13 C 16 O 2). According to the latest ab initio potential of 20 Ne –12 C 16 O 2 (Chen R, Jiao EQ, Zhu H, Xie DQ, J Chem Phys133:104302, 2010) including the Q3 normal mode for the υ3 antisymmetric stretching vibration of the CO2 molecule. We obtain the averaged potentials for 20 Ne –13 C 16 O 2, 22 Ne –12 C 16 O 2 and 22 Ne –13 C 16 O 2 by the integration of the three-dimensional potential over the Q3 coordinate. The averaged potential surfaces are found to have a T-shaped global minimum and two equivalent linear local minima. The radial DVR/angular FBR method and the Lanczos algorithm are applied to calculate the rovibrational energy levels. Comparison with the available observed values showed an overall excellent agreement for all spectroscopic parameters and the microwave spectra.

scholarly journals Computational study of the rovibrational spectrum of H2O-HF

2021 ◽  
Author(s):  
Dominika VIGLASKA ◽  
Xiao-Gang Wang ◽  
Tucker CARRINGTON ◽  
David Tew
Keyword(s):  
Experimental Data ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Computational Study ◽  
Energy Levels ◽  
Dissociation Limit ◽  
Lanczos Algorithm ◽  
Vibrational States

In this paper we report rovibrational energy levels, transition frequencies, and intensities computed for H2O-HF using a new ab initio potential energy surface and compare with available experimental data. We use the rigid monomer approximation. A G4 symmetry-adapted Lanczos algorithm and an uncoupled product basis are employed. The rovibrational levels are computed up to J = 4. The new analytic 9-D potential is �t to 39771 counterpoise corrected CCSD(T)(F12*)/augcc- pVTZ energies and reduces to the sum of uncoupled H2O and HF potentials in the dissociation limit. On the new potential better agreement with experiment is obtained by re-assigning the R(1) transitions of two vibrational states.

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.

A three-dimensional potential energy surface and predicted infrared spectra for Kr–N2O in the v 1 stretching region of N2O

2012 ◽  
Vol 111 (6) ◽  
pp. 771-777 ◽  
Author(s):  
Jianghong Wang ◽  
Yulong Han ◽  
Zhen Li ◽  
Eryin Feng ◽  
Wuying Huang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Infrared Spectra ◽  
Energy Surface ◽  
Three Dimensional

scholarly journals On the 3D → 2D Isomerization of Hexaborane(12)

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 28-38
Author(s):  
Josep M. Oliva-Enrich ◽  
Ibon Alkorta ◽  
José Elguero ◽  
Maxime Ferrer ◽  
José I. Burgos
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Transition States ◽  
Three Dimensional ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Limiting Factor ◽  
Two Dimensional ◽  
Axis Of Rotation

By following the intrinsic reaction coordinate connecting transition states with energy minima on the potential energy surface, we have determined the reaction steps connecting three-dimensional hexaborane(12) with unknown planar two-dimensional hexaborane(12). In an effort to predict the potential synthesis of finite planar borane molecules, we found that the reaction limiting factor stems from the breaking of the central boron-boron bond perpendicular to the C2 axis of rotation in three-dimensional hexaborane(12).

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