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- W2023561292 endingPage "4990" @default.
- W2023561292 startingPage "4973" @default.
- W2023561292 abstract "We report the detailed XMCQDPT2/cc-pVTZ study of trans–cis photoisomerization in one of the core systems of both experimental and computational photochemistry—the stilbene molecule. For the first time, the potential energy surface (PES) of the S1 state has been directly optimized and scanned using a multistate multiconfiguration second-order perturbation theory. We characterize the trans-stilbene, pyramidalized (phantom), and DHP-cis-stilbene geometric domains of the S1 state and describe their stationary points including the transition states between them, as well as S1/S0 intersections. Also reported are the minima and the activation barriers in the ground state. Our calculations correctly predict the kinetic isotope effect due to H/D exchange at ethylenic hydrogens, the dynamic behavior of excited cis-stilbene, and trans-cis branching ratio after relaxation to S0 through a rather unsymmetric conical intersection. In general, the XMCQDPT2 results confirm the qualitative adequacy of the TDDFT (especially SF-TDDFT) picture of the excited stilbene but also reveal quantitative discrepancies that deserve further exploration." @default.
- W2023561292 created "2016-06-24" @default.
- W2023561292 creator A5077673325 @default.
- W2023561292 creator A5078746031 @default.
- W2023561292 date "2013-10-18" @default.
- W2023561292 modified "2023-09-24" @default.
- W2023561292 title "Photoisomerization of Stilbene: The Detailed XMCQDPT2 Treatment" @default.
- W2023561292 cites W1494400626 @default.
- W2023561292 cites W1963554925 @default.
- W2023561292 cites W1964818617 @default.
- W2023561292 cites W1967221612 @default.
- W2023561292 cites W1967884090 @default.
- W2023561292 cites W1969118028 @default.
- W2023561292 cites W1971595172 @default.
- W2023561292 cites W1974390327 @default.
- W2023561292 cites W1975750101 @default.
- W2023561292 cites W1978950969 @default.
- W2023561292 cites W1983778551 @default.
- W2023561292 cites W1985003032 @default.
- W2023561292 cites W1985707597 @default.
- W2023561292 cites W1986012566 @default.
- W2023561292 cites W1987562165 @default.
- W2023561292 cites W1989145399 @default.
- W2023561292 cites W1989800407 @default.
- W2023561292 cites W1991831851 @default.
- W2023561292 cites W1992136498 @default.
- W2023561292 cites W1993197156 @default.
- W2023561292 cites W1994769347 @default.
- W2023561292 cites W1995226499 @default.
- W2023561292 cites W1996085867 @default.
- W2023561292 cites W1998849695 @default.
- W2023561292 cites W2000145354 @default.
- W2023561292 cites W2000909172 @default.
- W2023561292 cites W2001908215 @default.
- W2023561292 cites W2003196874 @default.
- W2023561292 cites W2003754330 @default.
- W2023561292 cites W2004262370 @default.
- W2023561292 cites W2004324014 @default.
- W2023561292 cites W2006093036 @default.
- W2023561292 cites W2008153992 @default.
- W2023561292 cites W2010639568 @default.
- W2023561292 cites W2013066463 @default.
- W2023561292 cites W2014744198 @default.
- W2023561292 cites W2015287521 @default.
- W2023561292 cites W2015468348 @default.
- W2023561292 cites W2016256754 @default.
- W2023561292 cites W2017250893 @default.
- W2023561292 cites W2018293901 @default.
- W2023561292 cites W2018531872 @default.
- W2023561292 cites W2018605367 @default.
- W2023561292 cites W2020579341 @default.
- W2023561292 cites W2020714676 @default.
- W2023561292 cites W2022185213 @default.
- W2023561292 cites W2022872762 @default.
- W2023561292 cites W2022950330 @default.
- W2023561292 cites W2024475378 @default.
- W2023561292 cites W2025269457 @default.
- W2023561292 cites W2025857237 @default.
- W2023561292 cites W2028770952 @default.
- W2023561292 cites W2028851484 @default.
- W2023561292 cites W2032119662 @default.
- W2023561292 cites W2032770694 @default.
- W2023561292 cites W2033781410 @default.
- W2023561292 cites W2034095782 @default.
- W2023561292 cites W2034382482 @default.
- W2023561292 cites W2034553193 @default.
- W2023561292 cites W2034947887 @default.
- W2023561292 cites W2036306313 @default.
- W2023561292 cites W2038336594 @default.
- W2023561292 cites W2039740285 @default.
- W2023561292 cites W2040770475 @default.
- W2023561292 cites W2041400501 @default.
- W2023561292 cites W2041438119 @default.
- W2023561292 cites W2041897640 @default.
- W2023561292 cites W2043049833 @default.
- W2023561292 cites W2043840935 @default.
- W2023561292 cites W2045120899 @default.
- W2023561292 cites W2045262057 @default.
- W2023561292 cites W2045855457 @default.
- W2023561292 cites W2045884060 @default.
- W2023561292 cites W2045887879 @default.
- W2023561292 cites W2046054183 @default.
- W2023561292 cites W2046084567 @default.
- W2023561292 cites W2046170050 @default.
- W2023561292 cites W2047262098 @default.
- W2023561292 cites W2047343368 @default.
- W2023561292 cites W2047773715 @default.
- W2023561292 cites W2047806935 @default.
- W2023561292 cites W2049396698 @default.
- W2023561292 cites W2050765807 @default.
- W2023561292 cites W2051187327 @default.
- W2023561292 cites W2052063284 @default.
- W2023561292 cites W2052548790 @default.
- W2023561292 cites W2053672639 @default.
- W2023561292 cites W2054557290 @default.
- W2023561292 cites W2054954884 @default.
- W2023561292 cites W2055252394 @default.
- W2023561292 cites W2055315121 @default.