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 00:00:00 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), Vol. 116:25; ISSN 0002-7863
• Country of Publication: United States
• Language: English

Related Subjects

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