Accurate expectation values for H2+(and its isotopes) and H2

Abstract

From recently published high quality non-adiabatic wavefunctions for H2 +, HD+, D2 +, and H2, certain expectation values are determined. For H2 +, HD+, and D2 + Born-Oppenheimer and adiabatic expectation values are also reported and the difference between them and the non-adiabatic ones is discussed. Many of these expectation values have not previously been calculated and the ones for H2 are considered to be of superior accuracy to those which have.