Accurate expectation values for H2+(and its isotopes) and H2
- 30 August 1978
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 36 (2) , 501-507
- https://doi.org/10.1080/00268977800101721
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.Keywords
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