Experimental determination of the bond density of molecular hydrogen in momentum-space by binary (e, 2e) spectroscopy
The spherically averaged bond density of molecular hydrogen in momentum-space has been derived by using the momentum distribution of the H/sub 2/ 1sigma/sub g/ orbital determined by binary (e, 2e) spectroscopy and the exact solution of the Schrodinger equation for the 1s orbital of the H atom. Theoretical bond densities calculated by using different quality wave functions ranging from minimal basis set to extended Hartree-Fock are given for comparison. In addition, the orbital momentum moments of the H/sub 2/ 1sigma/sub g/ orbital are estimated from the measured orbital momentum distribution and are found to be in good agreement with those calculated by using theoretical wave functions. Moreover, the dependence of the bond density on the quality of the wave function is discussed by using density difference maps in both position and momentum-space. The formation of the sigma bond in momentum-space is also examined topographically in the critical range of internuclear separation between 2 and 1 a/sub 0/. The bonding picture in momentum-space complements traditional position-space bonding concepts and further extends present understanding of momentum-space chemistry.
- Research Organization:
- Univ. of British Columbia, Vancouver
- OSTI ID:
- 6357040
- Journal Information:
- J. Am. Chem. Soc.; (United States), Vol. 106:20
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
08 HYDROGEN
HYDROGEN
BINDING ENERGY
WAVE FUNCTIONS
HARTREE-FOCK METHOD
MOLECULES
SCHROEDINGER EQUATION
DIFFERENTIAL EQUATIONS
ELEMENTS
ENERGY
EQUATIONS
FUNCTIONS
NONMETALS
PARTIAL DIFFERENTIAL EQUATIONS
WAVE EQUATIONS
400201* - Chemical & Physicochemical Properties
080800 - Hydrogen- Properties & Composition