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.

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.