A ONE--CENTER WAVE FUNCTION FOR THE METHANE $MOLECULE^{*}$

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1959

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Ohio State University

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The one-center expansion method1 is employed to determine several wave functions for the ground state of the molecule CH4. The basis orbitals used are Slater, orbitals s,s1,p,d,f,f′,g,…, of variable orbital exponents and principal quantum numbers,−2,3 the molecular properties computed include total electronic energy, equilibrium CH distance, and breathing force constant. Implication regarding the head of sublimation of carbon are discussed.

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∗ Supported by a grant from the National Science Foundation. 1 H. W. Joy and R. G. Parr, J. Chem. Phys. 28 , 448 (1958). 2 R. G. Parr and H. W. Joy, J. Chem. Phys. 26 , 424 (1957). 3 A. F. Saturno and R. G. Parr, J. Chem. Phys. 29 , 490 (1958).


Author Institution: Department of Chemistry, Carnegie Institute of Technology

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http://hdl.handle.net/1811/7816

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1946-1959