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Title: ab initio Study of the O2 (X3E-g) + Ar (1S) van der waals interaction

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.473798· OSTI ID:1770142
 [1];  [2];  [3];  [4];  [4]
  1. Miami University
  2. BATTELLE (PACIFIC NW LAB)
  3. University of Warsaw
  4. Oakland University
+ Show Author Affiliations

A potential energy surface for the Ar(1S)+O2(X?3E?g) interaction is calculated using the supermolecular unrestricted Mo/ller–Plesset (UMP) perturbation theory and analyzed via the perturbation theory of intermolecular forces.

Research Organization:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC05-76RL01830
OSTI ID:
1770142
Report Number(s):
PNNL-SA-28204
Journal Information:
Journal of Chemical Physics, Vol. 106, Issue 18
Country of Publication:
United States
Language:
English

References (35)

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Fine‐structure spectrum of O 2 –rare gas van der Waals molecules journal August 1983
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Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes journal November 1994
Ab initio study of the O 2 ( X   3 Σ − g )+He( 1 S ) van der Waals cluster journal May 1996
On the connection between the supermolecular Møller-Plesset treatment of the interaction energy and the perturbation theory of intermolecular forces journal February 1988
On decomposition of second‐order Mo/ller–Plesset supermolecular interaction energy and basis set effects journal April 1990
Origins of Structure and Energetics of van der Waals Clusters from ab Initio Calculations journal November 1994
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A b i n i t i o calculations on the He–O 2 potential energy surface. Hartree–Fock instability of O 2 journal October 1984
Interpretation of the Hartree-Fock interaction energy between closed-shell systems journal June 1988
Convergence properties of coupled Hartree–Fock theory of intermolecular interactions journal November 1992
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Accurate evaluation of SCF and MP2 components of interaction energies. Complexes of HF, OH2, and NH3 with Li+ journal January 1988
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Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal May 1992
Mo/ller–Plesset perturbation investigation of the He 2 potential and the role of midbond basis functions journal October 1992
Ab initio study of intermolecular potential for ArHCl journal May 1991
On the nature of the interaction energy in the Ar–ClF complex journal September 1993
Ab initio study of He( 1 S )+Cl 2 ( X   1 Σ g , 3 Π u ) potential energy surfaces journal October 1994
On the role of bond functions in interaction energy calculations: Ar⋅⋅⋅HCl, Ar⋅⋅⋅H 2 O, (HF) 2 journal July 1995
Quantum chemistry by random walk: Higher accuracy journal October 1980
Quantum Monte Carlo studies of vibrational states in molecules and clusters journal June 1991
Treatment of rigid bodies by diffusion Monte Carlo: Application to the para‐H 2 ⋅⋅⋅H 2 O and ortho‐H 2 ⋅⋅⋅H 2 O clusters journal July 1992
Vibrational and rotational wave functions for the triatomic van der Waals molecules helium dichloride, neon dichloride, and argon dichloride journal February 1988
Monte Carlo Calculations of the Ground State of Three- and Four-Body Nuclei journal November 1962
Structure and vibrational spectroscopy of the water dimer using quantum simulation journal May 1987
Quantum Monte Carlo for molecules: Green’s function and nodal release journal December 1984

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