About: Validation of trajectory surface hopping methods against accurate quantum mechanical dynamics and semiclassical analysis of electronic-to-vibrational energy transfer

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rdf:type	Item
description	article (en) wetenschappelijk artikel (nl) наукова стаття, опублікована в червні 1997 (uk) im Juni 1997 veröffentlichter wissenschaftlicher Artikel (de)
publication date	wds:Q57402387-5E0D7BF9-6EB9-483F-A4B5-DCFF9E56994D
publication date	1997-06-01 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q57402387-A3AE0148-6322-4503-9107-45AC458A0430
language of work or name	English
cites work	wds:Q57402387-04075CDC-6B35-44C3-97A6-B3E70C0D34E0 wds:Q57402387-0687B5B8-51C8-4549-827E-C64C01B8C40E wds:Q57402387-2FED7CD7-50E8-4A9C-9653-D851DEC934BA wds:Q57402387-36BC9C89-3FE0-4E37-B99A-01F60D2C5310 wds:Q57402387-3BCD66DE-E2C3-4F22-A886-B1FD53354D13 wds:Q57402387-49C25000-C3FE-4412-B7FE-7F44B34456C6 wds:Q57402387-4FAD62D0-1D99-46ED-8E2E-CBF83630A107 wds:Q57402387-7B2AA39A-E1D7-4A4A-A609-01B237A13A8D wds:Q57402387-808F38BB-1636-4D78-A2CB-032BE3B1EB54 wds:Q57402387-9273FDFB-CF14-4849-B63C-66DA9D5935EE wds:Q57402387-BDB4B420-8E71-43DB-B0DE-4F56BA012BF0 wds:Q57402387-D07AC225-96B2-482A-951D-DBE53DAB2C3D wds:Q57402387-E0786D73-AE61-4CE7-87DC-1305702DFC4D wds:Q57402387-FE87F063-724B-47D2-BF70-63C3700C2FC1
cites work	Lifetime Matrix in Collision Theory Trajectory‐surface‐hopping study of Na(3p 2P) +H2 → Na(3s 2S)+H2(v′, j′, θ) Energy transfer through exciplex funnel states Converged quantum-mechanical calculations of electronic-to-vibrational, rotational energy transfer probabilities in a system with a conical intersection Partial widths of feshbach funnel resonances in the Na(3p) � H2 exciplex The effect of a conical intersection on cross sections for collision‐induced dissociation Can Fulvene S1Decay Be Controlled? A CASSCF Study with MMVB Dynamics Algebraic variational and propagation formalisms for quantal dynamics calculations of electronic‐to‐vibrational, rotational energy transfer and application to the quenching of the 3pstate of sodium by hydrogen molecules Erratum: A new diabatic representation of the coupled potential energy surfaces for Na(3p2P)+H2→Na(3s2S)+H2 or NaH+H [J. Chem. Phys. 96, 2895 (1992)] Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory On the multidimensional surface intersection problem and classical trajectory surface hopping ‘Classical wavepacket’ dynamics through a conical intersection. Application to the S1/S0 photochemistry of benzene Solvation dynamics of the hydrated electron: A nonadiabatic quantum simulation The quenching of Na(3 2P) by H2: Interactions and dynamics
author name string	wds:Q57402387-263C05C8-6A4B-43CB-A5B5-69F9E6099C85 wds:Q57402387-37CA1126-6CCA-4BAD-AE24-75311D3C2B40 wds:Q57402387-837BC11E-E1A3-44C7-B477-C85CCD08E612 wds:Q57402387-C6B85F6A-FF2B-4666-B8B2-FB1C91E7AF76 wds:Q57402387-DEC9B420-239A-4E57-83B5-B08FFA7AC288 wds:Q57402387-E1130D62-4334-4130-B01D-B5B0255DB3A9
author name string	Yi-Ping Liu Maria S. Topaler David W. Schwenke Michael D. Hack Steven L. Mielke Thomas C. Allison
rdfs:label	Validation of trajectory surface hopping methods against accurate quantum mechanical dynamics and semiclassical analysis of electronic-to-vibrational energy transfer (en) Validation of trajectory surface hopping methods against accurate quantum mechanical dynamics and semiclassical analysis of electronic-to-vibrational energy transfer (nl)
skos:prefLabel	Validation of trajectory surface hopping methods against accurate quantum mechanical dynamics and semiclassical analysis of electronic-to-vibrational energy transfer (en) Validation of trajectory surface hopping methods against accurate quantum mechanical dynamics and semiclassical analysis of electronic-to-vibrational energy transfer (nl)
name	Validation of trajectory surface hopping methods against accurate quantum mechanical dynamics and semiclassical analysis of electronic-to-vibrational energy transfer (en) Validation of trajectory surface hopping methods against accurate quantum mechanical dynamics and semiclassical analysis of electronic-to-vibrational energy transfer (nl)
author	wds:Q57402387-429C79AD-F241-46F9-BFFC-1ED256ECEEC0
author	Donald Truhlar
title	wds:Q57402387-3EFF5E74-D629-4CB9-B6D5-6C22D3839A41
title	Validation of trajectory surface hopping methods against accurate quantum mechanical dynamics and semiclassical analysis of electronic-to-vibrational energy transfer (en)
page(s)	wds:Q57402387-67E2DC7A-DC0A-4EC9-8F38-C6CC792F0197
page(s)	8699-8709
instance of	wds:Q57402387-0E4902DB-DB45-4705-A883-18292D914F36
instance of	scholarly article
published in	wds:Q57402387-E3CBB2F4-54CD-44C1-9866-238BC0432A3A
published in	Journal of Chemical Physics
issue	wds:Q57402387-433AD8E8-8EA8-4283-A3CA-EE36B4F37160
volume	wds:Q57402387-AE6F598C-3A7A-417E-9F35-79A0C85541EE
issue	21
volume	106
DOI	wds:Q57402387-F80EE5A8-0E17-4A88-A6AF-3C040507E8A6
DOI	http://dx.doi.org/10.1063/1.473931
DOI	10.1063/1.473931
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q57402387
is cites work of	Quantum mechanism in the photodissociation of NaFH complex: a challenge to semiclassical analysis Non-Born-Oppenheimer trajectories with self-consistent decay of mixing. Non-adiabatic dynamics close to conical intersections and the surface hopping perspective Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method Conical intersections and semiclassical trajectories: Comparison to accurate quantum dynamics and analyses of the trajectories Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions The direct calculation of diabatic states based on configurational uniformity Improved treatment of momentum at classically forbidden electronic transitions in trajectory surface hopping calculations The treatment of classically forbidden electronic transitions in semiclassical trajectory surface hopping calculations Simultaneous-trajectory surface hopping: a parameter-free algorithm for implementing decoherence in nonadiabatic dynamics. Continuous surface switching: An improved time-dependent self-consistent-field method for nonadiabatic dynamics Nonadiabatic molecular dynamics: Validation of the multiple spawning method for a multidimensional problem What is the best semiclassical method for photochemical dynamics of systems with conical intersections? Mixed quantum-classical simulations of the vibrational relaxation of photolyzed carbon monoxide in a hemoprotein. Photodissociation of CCH: classical trajectory calculations involving seven electronic states Analytic potential energy surfaces and their couplings for the electronically nonadiabatic chemical processes Na(3p)+H2→Na(3s)+H2 and Na(3p)+H2→NaH+H
is cites work of	wds:Q38284997-7558992A-24E0-4EA8-A9AB-65E68B50BBB5 wds:Q57402238-5C0396A3-ABF6-4622-BF7D-18609E9737AD wds:Q57402279-8D68F046-9BD5-4AFC-9E1C-D612D4550CBF wds:Q57402359-084A8A2B-A6B5-4FD5-950A-0FDFCC8286EE wds:Q51589933-8EB870B4-C001-481E-86C9-646E2935567F wds:Q30050317-46F766DF-C1CB-48F7-8805-AB78C084DD95 wds:Q46106770-6277EF42-B603-41DE-9A33-54E2B219C6D3 wds:Q57402256-2F9282B7-7A7D-491E-99C6-5EA5765BE80F wds:Q57402263-11C5A748-44DA-4AE9-9846-9376A42368BB wds:Q57402351-5521EF5A-774B-4E02-8AE0-6EDDF694A2DA wds:Q57402191-4666353A-7BA3-4FB9-8BC2-58205E76D41C

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