Accession Number : AD0613248

Title :   1S ORBITALS AS BASE FUNCTIONS FOR MOLECULAR CALCULATIONS,

Corporate Author : CARNEGIE INST OF TECH PITTSBURGH PA

Personal Author(s) : Parr,Robert G.

Report Date : 15 OCT 1956

Pagination or Media Count : 1

Abstract : The set of all hydrogen-like 1s orbitals of all possible effective charges centered at all possible points in space is a complete set of one-electron functions. The exact electronic wave function for any molecule can be expressed in terms of these functions, and they also may serve in place of others in simpler contexts. Calculations which illustrate the possibilities are given.

Descriptors :   (*ATOMIC ORBITALS, MOLECULAR PROPERTIES), (*MOLECULAR PROPERTIES, ATOMIC ORBITALS), CALCULUS OF VARIATIONS, FUNCTIONS(MATHEMATICS)

Distribution Statement : APPROVED FOR PUBLIC RELEASE