scholarly journals An ab initio intermolecular potential for the carbon monoxide dimer (CO)2

1990 ◽  
Vol 92 (12) ◽  
pp. 7498-7504 ◽  
Author(s):  
A. van der Pol ◽  
A. van der Avoird ◽  
P. E. S. Wormer
Keyword(s):  
Carbon Monoxide ◽  
Ab Initio ◽  
Intermolecular Potential

scholarly journals The water–carbon monoxide dimer: new infrared spectra, ab initio rovibrational energy level calculations, and an interesting in-termolecular mode

2019 ◽  
Vol 21 (27) ◽  
pp. 14911-14922 ◽  
Author(s):  
A. J. Barclay ◽  
A. van der Avoird ◽  
A. R. W. McKellar ◽  
N. Moazzen-Ahmadi
Keyword(s):  
Carbon Monoxide ◽  
Energy Level ◽  
Ab Initio ◽  
Infrared Spectra ◽  
Potential Surface ◽  
Bound State ◽  
Intermolecular Potential ◽  
High Level

Bound state rovibrational energy level calculations using a high-level intermolecular potential surface are reported for H2O–CO and D2O–CO.

The Ar–HF intermolecular potential: Overtone spectroscopy and ab initio calculations

1993 ◽  
Vol 99 (12) ◽  
pp. 9337-9349 ◽  
Author(s):  
Huan‐C. Chang ◽  
Fu‐Ming Tao ◽  
William Klemperer ◽  
Catherine Healey ◽  
Jeremy M. Hutson
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Intermolecular Potential ◽  
Overtone Spectroscopy

Intermolecular potential energy surfaces and spectra of Ne–HCN complex from ab initio calculations

2001 ◽  
Vol 114 (2) ◽  
pp. 764 ◽  
Author(s):  
Garold Murdachaew ◽  
Alston J. Misquitta ◽  
Robert Bukowski ◽  
Krzysztof Szalewicz
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Intermolecular Potential ◽  
Energy Surfaces

scholarly journals A test of ab initio-generated, radial intermolecular potential energy functions for five axially-symmetric, hydrogen-bonded complexes B⋯HF, where B = N2, CO, PH3, HCN and NH3

2021 ◽  
Vol 23 (12) ◽  
pp. 7271-7279
Author(s):  
Anthony C. Legon
Keyword(s):  
Hydrogen Bond ◽  
Potential Energy ◽  
Ab Initio ◽  
Intermolecular Potential ◽  
Axially Symmetric ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Acceptor Atom ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Radial P.E. functions of hydrogen-bonded complexes B⋯HF (B = N2, CO, PH3, HCN and NH3) have been calculated ab initio at the CCSD(T)(F12C)/cc-pVTZ-F12 level as a function of the hydrogen-bond length r(Z⋯H), where Z is the H-bond acceptor atom of B.

An intermolecular potential function for the Fe(II)-H2O system from ab initio calculations

1986 ◽  
Vol 30 (5) ◽  
pp. 663-670 ◽  
Author(s):  
A. Gonzàlez-Lafont ◽  
J. M. Lluch ◽  
A. Oliva ◽  
J. Bertrán
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Function ◽  
Intermolecular Potential
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