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An improved James function for the ground state of H+2

โœ Scribed by R.P. McEachran; M. Cohen

Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
352 KB
Volume
20
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The James function for the ground state of Hz has been corrected through firsr order of Rayleigh-SchrGdinger perturbation theory. The resulting energies are effectively esact over a rnngz of internuclear separations from 0 to 5 au.

๐Ÿ“œ SIMILAR VOLUMES

The James wavefunction for the ground st
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โœ M. Geller; O. Ludwig ๐Ÿ“‚ Article ๐Ÿ“… 1971 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 75 KB

A recent article by Jackson, McEachran and Cohen on the James wavefunction for the ground state of Hz completely duplicates previous efforts by the present authors.

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An improved calculation of the transition state for the F + H2 reaction
โœ Rozeanne Steckler; David W. Schwenke; Franklin B. Brown; Donald G. Truhlar ๐Ÿ“‚ Article ๐Ÿ“… 1985 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 271 KB

Using a large. balanced one-electron basis set. fully optimized reaclion space (FOFG) calculations LO optimize the orbitals and to estimate the inkrnal correlalion energy. multi-reference configuration interaclion calculations including all single and double excitations out of the FORS rere.rence sp