Intermolecular potential energy surface, microwave and infrared spectra of the Kr–CO2 complex from ab initio calculations

2011 ◽  
Vol 511 (4-6) ◽  
pp. 229-234 ◽  
Author(s):  
Rong Chen ◽  
Hua Zhu ◽  
Daiqian Xie
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Infrared Spectra ◽  
Energy Surface ◽  
Intermolecular Potential

Long-Range Complex in the HC$$_{3}$$N + CN Potential Energy Surface: Ab Initio Calculations and Intermolecular Potential

2021 ◽  
pp. 413-425
Author(s):  
Emília Valença Ferreira de Aragão ◽  
Luca Mancini ◽  
Noelia Faginas-Lago ◽  
Marzio Rosi ◽  
Nadia Balucani ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Long Range ◽  
Energy Surface ◽  
Intermolecular Potential

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.

An analytical six‐dimensional potential energy surface for (HF)2 from ab initio calculations

1988 ◽  
Vol 89 (5) ◽  
pp. 3002-3007 ◽  
Author(s):  
P. R. Bunker ◽  
Manfred Kofranek ◽  
Hans Lischka ◽  
Alfred Karpfen
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Energy Surface

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

RSC Advances ◽  
2019 ◽  
Vol 9 (39) ◽  
pp. 22576-22576
Author(s):  
Miao Qin ◽  
Xiuchan Xiao ◽  
Hua Zhu
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Theoretical Calculation ◽  
Infrared Spectra ◽  
Energy Surface

Correction for ‘Theoretical calculation of a full-dimensional ab initio potential energy surface and prediction of infrared spectra for Xe–CS2’ by Miao Qin et al., RSC Adv., 2019, 9, 20925–20930.

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