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Properties of the BCl molecule studied by fourth‐order many‐body perturbation theory
Author(s) -
MüllerPlathe Florian,
Diercksen Geerd H. F.
Publication year - 1987
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560320760
Subject(s) - perturbation (astronomy) , perturbation theory (quantum mechanics) , ground state , electric field , physics , molecule , basis set , atomic physics , hartree–fock method , chemistry , quantum electrodynamics , computational chemistry , quantum mechanics
Properties of the ground state (X 1 Σ) of the BCl molecule are calculated in complete fourth‐order many‐body perturbation theory. The equilibrium bond distance is determined to be R e = 1.740 Å ( R e (exp.) = 1.716 Å). Spectroscopic constants are evaluated from the potential curve and agree well with available experimental data. Static electric properties are computed by the finite‐external‐electric‐field perturbation method. Apparently, no experimental information on these properties is available. Fully numerical Hartree–Fock results are used to estimate basis‐set effects on the calculated quantities.