On the role of conical intersections of two potential energy surfaces of the same symmetry in photodissociation. 2. CH[sub 3]SCH[sub 3] [yields] CH[sub 3]S + CH[sub 3]

Journal Article · Wed Dec 14 04:00:00 EST 1994 · Journal of the American Chemical Society; (United States)

DOI:https://doi.org/10.1021/ja00104a025· OSTI ID:6617673

Manaa, M R ^[1]; Yarkony, D R ^[2]

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1. Army Research Lab., Aberdeen Proving Ground, MD (United States)
2. Johns Hopkins Univ., Baltimore, MD (United States)

Dimethylsulfide, CH[sub 3]SCH[sub 3], is known to exhibit a strong absorption in the 190-210 nm region leading to photofragmentation to CH[sub 3]S and CH[sub 3]. The role of conical intersections of two states of the same symmetry in this photodissociation process CH[sub 3]SCH[sub 3](X[sup 1]A[sub 1]) [yields] CH[sub 3]SCH[sub 3](1,2[sup 1]A[double prime]) [yields] CH[sub 3](X[sup 2]A[prime]) + CH[sub 3]S(X[sup 2]E) is considered. Points on a surface of conical intersections of the 1,2[sup 1]A[double prime] states in the vicinity of the Franck-Condon region of the X[sup 1]A[sub 1] state, accessible with 190-210 nm photons, are determined using configuration interaction wave functions comprised of over 1.2 million configuration state functions. These conical intersections provide an efficient path for the 2[sup 1]A[double prime] state to photodissociate to ground state fragments. 26 refs., 3 figs., 1 tab.

• OSTI ID: 6617673
• Journal Information: Journal of the American Chemical Society; (United States), Journal Name: Journal of the American Chemical Society; (United States) Vol. 116:25; ISSN JACSAT; ISSN 0002-7863
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
400500 -- Photochemistry
54 ENVIRONMENTAL SCIENCES
540110
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
AIR POLLUTION
ATMOSPHERIC CHEMISTRY
CHALCOGENIDES
CHEMICAL REACTIONS
CHEMISTRY
DECOMPOSITION
DIMETHYL SULFIDE
ELECTRONIC STRUCTURE
MATHEMATICAL MODELS
ORGANIC COMPOUNDS
ORGANIC SULFUR COMPOUNDS
PHOTOCHEMICAL REACTIONS
PHOTOLYSIS
POLLUTION
SULFIDES
SULFUR COMPOUNDS