Analytic intermolecular potential energy surface and first-principles prediction of the rotational profiles for a symmetric top ion-atom complex: A case study of H3O+–Ar

Dan Hou; Ji-Tai Yang; Yu Zhai; Xiao-Long Zhang; Jing-Min Liu; Hui Li

doi:10.1063/5.0007691

Analytic intermolecular potential energy surface and first-principles prediction of the rotational profiles for a symmetric top ion-atom complex: A case study of H3O+–Ar

The Journal of Chemical Physics ◽

10.1063/5.0007691 ◽

2020 ◽

Vol 152 (21) ◽

pp. 214302

Author(s):

Dan Hou ◽

Ji-Tai Yang ◽

Yu Zhai ◽

Xiao-Long Zhang ◽

Jing-Min Liu ◽

...

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

First Principles ◽

Energy Surface ◽

Intermolecular Potential

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HIGH-ACCURATE INTERMOLECULAR POTENTIAL ENERGY SURFACE OF HCN−H2 COMPLEX WITH INTRAMOLECULAR VIBRATIONAL MODE OF HCN INCLUDED

Proceedings of the 71st International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2016.wa08 ◽

2016 ◽

Author(s):

Yu Zhai ◽

Hui Li

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Vibrational Mode ◽

Intermolecular Potential

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THE ORIGINS OF INTRA- AND INTER-MOLECULAR VIBRATIONAL COUPLINGS: A CASE STUDY OF H2O−Ar ON FULL AND REDUCED-DIMENSIONAL POTENTIAL ENERGY SURFACE

Proceedings of the 71st International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2016.wf13 ◽

2016 ◽

Author(s):

Hui Li ◽

Xiao-Long Zhang ◽

Yong-Tao Ma ◽

Dan Hou

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface

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Intermolecular potential energy surface and second virial coefficients for the nonrigid water-CO dimer

The Journal of Chemical Physics ◽

10.1063/1.3244594 ◽

2009 ◽

Vol 131 (15) ◽

pp. 154305 ◽

Cited By ~ 16

Author(s):

Richard J. Wheatley ◽

Allan H. Harvey

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Virial Coefficients ◽

Intermolecular Potential ◽

Second Virial Coefficients

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Observation and Rovibrational Analysis of the Intermolecular HCl Libration Band in OC−HCl. Modeling of the Intermolecular Potential Energy Surface

The Journal of Physical Chemistry A ◽

10.1021/jp036935u ◽

2004 ◽

Vol 108 (9) ◽

pp. 1524-1530 ◽

Cited By ~ 15

Author(s):

R. Wugt Larsen ◽

F. Hegelund ◽

B. Nelander

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Intermolecular Potential

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Intermolecular potential energy surface of the proton-bound H2O+–He dimer: Ab initio calculations and IR spectra of the O–H stretch vibrations

Physical Chemistry Chemical Physics ◽

10.1039/b101384j ◽

2001 ◽

Vol 3 (12) ◽

pp. 2400-2410 ◽

Cited By ~ 25

Author(s):

Doris Roth ◽

Otto Dopfer ◽

John P. Maier

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ir Spectra ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface ◽

Intermolecular Potential

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Thep-Difluorobenzene−Argon S1Excited State Intermolecular Potential Energy Surface

The Journal of Physical Chemistry A ◽

10.1021/jp064897j ◽

2006 ◽

Vol 110 (49) ◽

pp. 13259-13263 ◽

Cited By ~ 6

Author(s):

José Luis Cagide Fajín ◽

Berta Fernández ◽

Peter M. Felker

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Intermolecular Potential

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Ab initiocalculations of the Ar-ethane intermolecular potential energy surface using bond function basis sets

Journal of Computational Chemistry ◽

10.1002/jcc.23179 ◽

2012 ◽

Vol 34 (8) ◽

pp. 673-680 ◽

Cited By ~ 2

Author(s):

Jian-Dong Zhang ◽

Shu-Jin Li ◽

Fu-Ming Tao

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Basis Sets ◽

Intermolecular Potential ◽

Bond Function

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Adsorption and dissociation ofO2at Be(0001): First-principles prediction of an energy barrier on the adiabatic potential energy surface

Physical Review B ◽

10.1103/physrevb.79.165416 ◽

2009 ◽

Vol 79 (16) ◽

Cited By ~ 13

Author(s):

Ping Zhang ◽

Bo Sun ◽

Yu Yang

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

First Principles ◽

Energy Barrier ◽

Energy Surface ◽

Adiabatic Potential ◽

Adiabatic Potential Energy Surface ◽

Adsorption And Dissociation

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STIMULATED EMISSION PUMPING AS A PROBE OF THE OH (X2Π) + Ar INTERMOLECULAR POTENTIAL ENERGY SURFACE

Advanced Series in Physical Chemistry - Molecular Dynamics and Spectroscopy by Stimulated Emission Pumping ◽

10.1142/9789812831880_0018 ◽

1995 ◽

pp. 659-688 ◽

Cited By ~ 5

Author(s):

Marsha I. Lester ◽

William H. Green ◽

Charusita Chakravarty ◽

David C. Clary

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Stimulated Emission ◽

Intermolecular Potential

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A full-dimensional ab initio intermolecular potential energy surface and rovibrational spectra for OC–HF and OC–DF

The Journal of Chemical Physics ◽

10.1063/5.0061291 ◽

2021 ◽

Vol 155 (8) ◽

pp. 084302

Author(s):

Qiong Liu ◽

Lu Liu ◽

Feng An ◽

Jing Huang ◽

Yanzi Zhou ◽

...

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Intermolecular Potential ◽

Rovibrational Spectra

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