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In this work we accurately estimate quantum resources, such as number of logical qubits and quantum gates, required for vibrational structure calculations on a programmable quantum computer. Our approach is based on quantum phase estimation and focuses on fault-tolerant quantum devices. In addition to asymptotic estimates for generic chemical compounds, we present a more detailed analysis of the quantum resources needed for the simulation of the Hamiltonian arising in the vibrational structure calculation of acetylene-like polyynes of interest. Leveraging nested commutators, we provide an in-depth quantitative analysis of trotter errors compared to the prior investigations. Ultimately, this work serves as a guide for analyzing the potential quantum advantage within vibrational structure simulations.<\/jats:p>","DOI":"10.22331\/q-2025-02-11-1630","type":"journal-article","created":{"date-parts":[[2025,2,11]],"date-time":"2025-02-11T17:01:22Z","timestamp":1739293282000},"page":"1630","update-policy":"https:\/\/doi.org\/10.22331\/q-crossmark-policy-page","source":"Crossref","is-referenced-by-count":4,"title":["Refining resource estimation for the quantum computation of vibrational molecular spectra through Trotter error analysis"],"prefix":"10.22331","volume":"9","author":[{"given":"Dimitar","family":"Trenev","sequence":"first","affiliation":[{"name":"ExxonMobil Technology and Engineering Company, Annandale, NJ 08801, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Pauline J","family":"Ollitrault","sequence":"additional","affiliation":[{"name":"IBM Quantum, IBM Research Zurich, S\u00e4umerstrasse 4, 8803 R\u00fcschlikon, Switzerland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Stuart M.","family":"Harwood","sequence":"additional","affiliation":[{"name":"ExxonMobil Technology and Engineering Company, Annandale, NJ 08801, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Tanvi P.","family":"Gujarati","sequence":"additional","affiliation":[{"name":"IBM Quantum, IBM Research Almaden, San Jose, CA 95120, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sumathy","family":"Raman","sequence":"additional","affiliation":[{"name":"ExxonMobil Technology and Engineering Company, Annandale, NJ 08801, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Antonio","family":"Mezzacapo","sequence":"additional","affiliation":[{"name":"IBM Quantum, IBM T.J. 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