Electronic properties of liquid hydrogen fluoride: A sequential quantum mechanical/Born–Oppenheimer molecular dynamics approach
Chemical Physics Letters, ISSN: 0009-2614, Vol: 495, Issue: 1, Page: 40-45
2010
- 6Citations
- 18Captures
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Article Description
The electronic properties of liquid hydrogen fluoride (HF) were investigated by carrying out sequential quantum mechanics/Born–Oppenheimer molecular dynamics. The structure of the liquid is in good agreement with recent experimental information. Emphasis was placed on the analysis of polarisation effects, dynamic polarisability and electronic excitations in liquid HF. Our results indicate an increase in liquid phase of the dipole moment ( ∼0.5 D) and isotropic polarisability (5%) relative to their gas-phase values. Our best estimate for the first vertical excitation energy in liquid HF indicates a blue-shift of 0.4±0.2 eV relative to that of the gas-phase monomer (10.4 eV).
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S0009261410008420; http://dx.doi.org/10.1016/j.cplett.2010.06.040; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=77955558201&origin=inward; https://linkinghub.elsevier.com/retrieve/pii/S0009261410008420; http://linkinghub.elsevier.com/retrieve/pii/S0009261410008420; http://www.sciencedirect.com/science/article/pii/S0009261410008420?via%3Dihub; http://www.sciencedirect.com/science/article/pii/S0009261410008420?via=ihub; http://linkinghub.elsevier.com/retrieve/articleSelectSinglePerm?Redirect=http://www.sciencedirect.com/science/article/pii/S0009261410008420?via%3Dihub
Elsevier BV
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