Ab initio intermolecular potential energy surface for the CO2—N2 system and related thermophysical properties

Johann-Philipp Crusius; Robert Hellmann; Juan Carlos Castro-Palacio; Velisa Vesovic

doi:10.1063/1.5034347

Ab initio intermolecular potential energy surface for the CO2—N2 system and related thermophysical properties

The Journal of Chemical Physics ◽

10.1063/1.5034347 ◽

2018 ◽

Vol 148 (21) ◽

pp. 214306 ◽

Cited By ~ 12

Author(s):

Johann-Philipp Crusius ◽

Robert Hellmann ◽

Juan Carlos Castro-Palacio ◽

Velisa Vesovic

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Thermophysical Properties ◽

Energy Surface ◽

Intermolecular Potential

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Ab initio intermolecular potential energy surface and thermophysical properties of nitrous oxide

The Journal of Chemical Physics ◽

10.1063/1.4922830 ◽

2015 ◽

Vol 142 (24) ◽

pp. 244307 ◽

Cited By ~ 9

Author(s):

Johann-Philipp Crusius ◽

Robert Hellmann ◽

Egon Hassel ◽

Eckard Bich

Keyword(s):

Nitrous Oxide ◽

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Thermophysical Properties ◽

Energy Surface ◽

Intermolecular Potential

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Ab initio intermolecular potential energy surface and thermophysical properties of hydrogen sulfide

Physical Chemistry Chemical Physics ◽

10.1039/c1cp20873j ◽

2011 ◽

Vol 13 (30) ◽

pp. 13749 ◽

Cited By ~ 53

Author(s):

Robert Hellmann ◽

Eckard Bich ◽

Eckhard Vogel ◽

Velisa Vesovic

Keyword(s):

Hydrogen Sulfide ◽

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Thermophysical Properties ◽

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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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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Ab initio calculation of the intermolecular potential energy surface of (CO2)2 and first applications in simulations of fluid CO2

Chemical Physics ◽

10.1016/s0301-0104(96)00282-0 ◽

1996 ◽

Vol 213 (1-3) ◽

pp. 253-261 ◽

Cited By ~ 31

Author(s):

Marc Welker ◽

Gerold Steinebrunner ◽

Jan Solca ◽

Hanspeter Huber

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Ab Initio Calculation ◽

Energy Surface ◽

Intermolecular Potential

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Publisher's Note: “Intermolecular potential energy surface and thermophysical properties of ethylene oxide” [J. Chem. Phys. 141, 164322 (2014)]

The Journal of Chemical Physics ◽

10.1063/1.4902058 ◽

2014 ◽

Vol 141 (18) ◽

pp. 189902 ◽

Cited By ~ 1

Author(s):

Johann-Philipp Crusius ◽

Robert Hellmann ◽

Egon Hassel ◽

Eckard Bich

Keyword(s):

Ethylene Oxide ◽

Potential Energy ◽

Potential Energy Surface ◽

Thermophysical Properties ◽

Energy Surface ◽

Chem Phys ◽

Intermolecular Potential

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Intermolecular potential energy surface and rovibrational spectra of the He–N2O complex from ab initio calculations

The Journal of Chemical Physics ◽

10.1063/1.1697390 ◽

2004 ◽

Vol 120 (18) ◽

pp. 8575-8581 ◽

Cited By ~ 30

Author(s):

Yanzi Zhou ◽

Daiqian Xie

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface ◽

Intermolecular Potential ◽

Rovibrational Spectra

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F2 dimer: Improved intermolecular potential energy surface using ab initio calculations

International Journal of Quantum Chemistry ◽

10.1002/qua.25216 ◽

2016 ◽

Vol 116 (20) ◽

pp. 1477-1485 ◽

Cited By ~ 3

Author(s):

Saeedeh Tashakor ◽

Mohammad R. Noorbala ◽

Mansoor Namazian

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface ◽

Intermolecular Potential

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Ab initio intermolecular potential energy surface, bound states, and microwave spectra for the van der Waals complex Ne–HCCCN

The Journal of Chemical Physics ◽

10.1063/1.1888567 ◽

2005 ◽

Vol 122 (17) ◽

pp. 174312 ◽

Cited By ~ 2

Author(s):

Yanzi Zhou ◽

Daiqian Xie

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Bound States ◽

Energy Surface ◽

Van Der Waals ◽

Intermolecular Potential ◽

Van Der Waals Complex ◽

Microwave Spectra

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Intermolecular potential energy surface and thermophysical properties of ethylene oxide

The Journal of Chemical Physics ◽

10.1063/1.4899074 ◽

2014 ◽

Vol 141 (16) ◽

pp. 164322 ◽

Cited By ~ 9

Author(s):

Johann-Philipp Crusius ◽

Robert Hellmann ◽

Egon Hassel ◽

Eckard Bich

Keyword(s):

Ethylene Oxide ◽

Potential Energy ◽

Potential Energy Surface ◽

Thermophysical Properties ◽

Energy Surface ◽

Intermolecular Potential

Download Full-text