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In dynamics simulations involving intersystem crossing, there are two potential energy surfaces (PESs) governing the motion of nuclei: PES in a spin\u2010pure state and PES in a spin\u2010mixed state. The former gives wrong results for molecular systems with large spin\u2010orbit coupling (SOC), while the latter requires a potential gradient that includes a change in SOC at each point, making the computational cost very high. In this study, we systematically investigate the extent to which the magnitude of SOC affects the results of the spin\u2010pure state\u2010based dynamics simulations for the hydride MH<jats:sub>2<\/jats:sub> (M\u2009=\u2009Si, Ge, Sn, Pb) by performing SH\u2010AIMD simulations based on spin\u2010pure and spin\u2010mixed states. It is clearly shown that spin\u2010mixed state PESs are indispensable for the dynamics simulation of intersystem crossing in systems containing elements Sn and Pb from the fifth period onward. Furthermore, in addition to the widely used Tully's fewest switches (TFS) algorithm, the Zhu\u2010Nakamura (ZN) global switching algorithm, which is computationally less expensive, is applied to SH for comparison. The results from TFS\u2010 and ZN\u2010SH\u2010AIMD methods are in qualitative agreement, suggesting that the less expensive ZN\u2010SH\u2010AIMD can be successfully utilized to investigate the dynamics of photochemical reactions based on quantum chemical calculations.<\/jats:p>","DOI":"10.1002\/jcc.27271","type":"journal-article","created":{"date-parts":[[2023,11,27]],"date-time":"2023-11-27T23:12:28Z","timestamp":1701126748000},"page":"552-562","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Ab initio molecular dynamics study of intersystem crossing dynamics for <scp>MH<sub>2<\/sub><\/scp> (M\u2009=\u2009Si, Ge, Sn, Pb) on spin\u2010pure and spin\u2010mixed potential energy surfaces"],"prefix":"10.1002","volume":"45","author":[{"ORCID":"https:\/\/orcid.org\/0009-0001-8637-9941","authenticated-orcid":false,"given":"Satoi","family":"Wada","sequence":"first","affiliation":[{"name":"Graduate School of Chemical Sciences and Engineering Hokkaido University  Sapporo Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5086-1122","authenticated-orcid":false,"given":"Takuro","family":"Tsutsumi","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Science Hokkaido University  Sapporo Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7705-5833","authenticated-orcid":false,"given":"Kenichiro","family":"Saita","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Science Hokkaido University  Sapporo Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1337-6694","authenticated-orcid":false,"given":"Tetsuya","family":"Taketsugu","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Science Hokkaido University  Sapporo Japan"},{"name":"Institute for Chemical Reaction Design and Discovery (WPI\u2010ICReDD) Hokkaido University  Sapporo Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2023,11,27]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1675788"},{"key":"e_1_2_9_3_1","first-page":"46","volume":"2","author":"Landau L. 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