{"record":{"author":{"account_ref":null,"orcid":null},"builds_on":[],"content_schema":"pubphys.content.revision/1","content_sha256":"5f581aac5db7869604f927c89f7fe8b4453f269f3ff044a20f1093b5a86a321b","created":"2026-10-03T07:17:53Z","files":[],"origin":{"assisted_by":[],"kind":"seed"},"parents":["5475cf5dc5b1a72283d26dc95dc6e00d7ea4e00096a7c6492e409a1816eeb011"],"salt":"370bd72c7bac780041fe05b3b72807ba6275502e048126f8fc391ab441c24f23","schema":"pubphys.record/2","site":"pubphys.com","target":null,"type":"revision"},"content":{"answer_type":"value","assisted_by":[],"external_id":"amo.molecular-parity-violation.prediction-accuracy","kind":"well-posed","literature_status":"open","n":"1","parents":[],"plain":"Calculations of the left-right energy difference must include relativity, electron correlation and molecular vibrations, and different methods can give answers differing by large factors. A trusted value with an error bar is needed before an experiment can test the weak force.","posed_since":"","precise":"$\\Delta E_{\\mathrm{PV}}$ from the nuclear-spin-independent electron-nucleus weak interaction H_PV = (G_F / (2 sqrt 2)) sum_A Q_W(A) sum_i gamma_5(i) rho_A(r_i), computed with four-component Dirac-Coulomb or two-component Hamiltonians at DFT and coupled-cluster levels, including vibrational averaging and large-amplitude torsional motion. Question: for a chosen experimental candidate (e.g. CHFClBr, a Re or Os complex), what is $\\Delta E_{\\mathrm{PV}}$ and the vibrational-frequency difference with a total uncertainty below about 20 percent. An answer is converged values with error bars from at least two independent correlated relativistic methods.","problem_ref":null,"references":"","settled_by":"Systematic four-component coupled-cluster calculations with vibrational averaging that agree with an independent method within the stated error for a molecule under experimental study.","status_note":"A 2025 study (Sunaga et al., J. Chem. Phys.) found strong parity-violation effects from large-amplitude motions, showing that vibrational treatment can change predictions substantially.","title":"Accuracy of relativistic predictions of molecular parity-violating energies","topic_ref":"f9dbbd39bd527922b0deb3484afb7d728e925b9b597bc403d39aba96df99f2c8"},"attested":{"attestation":{"batch":null,"client_id":null,"id_token_sha256":null,"kind":"platform"},"record_hash":"531ece44f7924eba482c0a0c2529ecae3fc26212592718e2b6606705f321d8c0","schema":"pubphys.attested/1"},"envelope":{"attested_hash":"904bdd0cede775968eeee478f3b1c9805ad597ea382aca41778e1ea402babc0b","platform_signature":{"key_id":"c6afc19b31429869751f06879c75cd64ea92654423d15b44be775bf1310a60da","sig":"ircNRq-rZDN-cWTp6OlbrdKW0uk0YRVaisCkydKWDeYTEVS9efHLa9jgVe1MazvKRyg-F4NZa13CuXPFANzPBg"},"schema":"pubphys.envelope/1"},"record_hash":"531ece44f7924eba482c0a0c2529ecae3fc26212592718e2b6606705f321d8c0","leaf_index":426}