Non-covalent interactions and their impact on the complexation thermodynamics of noble gases with methanol

Accurate ab initio calculations provide the reliable information needed to study the potential energy surfaces that control the non-covalent interactions (NCIs) responsible for the formation of weak van der Waals complexes.

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The helium–, neon–, and argon–cyclopropane van der Waals complexes: Ab initio ground state intermolecular potential energy surfaces and intermolecular dynamics

The Journal of Chemical Physics ◽

10.1063/1.1398102 ◽

2001 ◽

Vol 115 (18) ◽

pp. 8431-8439 ◽

Cited By ~ 75

Author(s):

Thomas Bondo Pedersen ◽

Berta Fernández ◽

Henrik Koch ◽

Jan Makarewicz

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Ground State ◽

Potential Energy Surfaces ◽

Van Der Waals ◽

Van Der Waals Complexes ◽

Intermolecular Potential ◽

Energy Surfaces ◽

Helium Neon

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Investigations of the Rg-BrCl (Rg = He, Ne, Ar, Kr, Xe) binary van der Waals complexes: ab initio intermolecular potential energy surfaces, vibrational states and predicted pure rotational transition frequencies

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2016.11.020 ◽

2017 ◽

Vol 174 ◽

pp. 105-117 ◽

Cited By ~ 5

Author(s):

Song Li ◽

Rui Zheng ◽

Shan-Jun Chen ◽

Yan Chen ◽

Peng Chen

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Van Der Waals ◽

Rotational Transition ◽

Van Der Waals Complexes ◽

Intermolecular Potential ◽

Vibrational States ◽

Energy Surfaces

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High-level ab initio methods for calculation of potential energy surfaces of van der Waals complexes

International Journal of Quantum Chemistry ◽

10.1002/qua.20074 ◽

2004 ◽

Vol 98 (4) ◽

pp. 388-408 ◽

Cited By ~ 29

Author(s):

Timothy J. Giese ◽

Darrin M. York

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Van Der Waals ◽

Van Der Waals Complexes ◽

Ab Initio Methods ◽

High Level ◽

Energy Surfaces

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Ab Initio Ground- and Excited-State Intermolecular Potential Energy Surfaces for the NO–Ne and NO–Ar van der Waals Complexes

The Journal of Physical Chemistry A ◽

10.1021/jp303573a ◽

2012 ◽

Vol 116 (27) ◽

pp. 7319-7328 ◽

Cited By ~ 33

Author(s):

Hubert Cybulski ◽

Berta Fernández

Keyword(s):

Excited State ◽

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Van Der Waals ◽

Van Der Waals Complexes ◽

Intermolecular Potential ◽

Energy Surfaces

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Is the Ar-Br2(X1Sigma+g van der Waals complex linear rather than T-shaped? A study in terms of ab initio based potential energy surfaces

Molecular Physics ◽

10.1080/002689799164874 ◽

1999 ◽

Vol 96 (7) ◽

pp. 1043-1049 ◽

Cited By ~ 1

Author(s):

F. Y. NAUMKIN

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Van Der Waals ◽

Van Der Waals Complex ◽

Complex Linear ◽

Energy Surfaces

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Potential energy surfaces and dynamics of He n Br2 van der Waals complexes

Topics in the Theory Of Chemical and Physical Systems - Progress in Theoretical Chemistry and Physics ◽

10.1007/978-1-4020-5460-0_8 ◽

2007 ◽

pp. 193-202

Author(s):

Gerardo Delgado-Barrio ◽

David López-Durán ◽

álvaro Valdés ◽

Rita Prosmiti ◽

Maria Pilar De Lara-Castells ◽

...

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Van Der Waals ◽

Van Der Waals Complexes ◽

Energy Surfaces

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Ab initio calculations and modeling of three-dimensional adiabatic and diabatic potential energy surfaces of F(2P)···H2(1Σ+) Van der Waals complex

International Journal of Quantum Chemistry ◽

10.1002/qua.10328 ◽

2002 ◽

Vol 90 (3) ◽

pp. 1038-1048 ◽

Cited By ~ 8

Author(s):

Jacek Kłos ◽

Grzegorz Chałasiński ◽

M. M. Szczȩśniak

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Van Der Waals ◽

Three Dimensional ◽

Van Der Waals Complex ◽

Energy Surfaces

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Ab initio-based potential energy surfaces and predicted microwave spectra of the Ar–I2(X1Σg+) Van der Waals complex

Chemical Physics Letters ◽

10.1016/s0009-2614(98)00806-9 ◽

1998 ◽

Vol 294 (1-3) ◽

pp. 71-78 ◽

Cited By ~ 13

Author(s):

F.Y. Naumkin ◽

F.R.W. McCourt

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Van Der Waals ◽

Van Der Waals Complex ◽

Microwave Spectra ◽

Energy Surfaces

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Bound States of the Cl(2P)−HCl van der Waals Complex from Coupled ab Initio Potential Energy Surfaces

The Journal of Physical Chemistry A ◽

10.1021/jp046260a ◽

2004 ◽

Vol 108 (42) ◽

pp. 9319-9322 ◽

Cited By ~ 5

Author(s):

W. B. Zeimen ◽

J. Kłos ◽

G. C. Groenenboom ◽

A. van der Avoird

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Bound States ◽

Van Der Waals ◽

Van Der Waals Complex ◽

Energy Surfaces

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Effect of the substituent on the potential energy surfaces and vibrational mode structure in the monosubstituted benzene-argon van der Waals complexes

Chemical Physics ◽

10.1016/0301-0104(90)90017-4 ◽

1990 ◽

Vol 146 (1-2) ◽

pp. 195-205 ◽

Cited By ~ 37

Author(s):

Michel Mons ◽

Jacques Le Calvé

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Vibrational Mode ◽

Van Der Waals ◽

Van Der Waals Complexes ◽

Mode Structure ◽

Monosubstituted Benzene ◽

Energy Surfaces

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