期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 4, 期 2, 页码 253-258出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz301935x
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资金
- U.S. Department of Energy Office of Basic Energy Sciences [DE-SC0OO8666]
- National Science Foundation [CHE09-56776, CHE-1152070]
- Air Force Office of Scientific Research [FA9550-11-1-0078]
- Human Frontier Science Program Organization [RGP0O49/2012CHE09-56776]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0956776, 1152070] Funding Source: National Science Foundation
We present a new approach to calculating potential energy surfaces for photochemical reactions by combining self-consistent-field calculations for single-reference ground and excited states with symmetry-corrected spin-flip Tamm-Dancoff approximation calculations for multireference electronic states. The method is illustrated by an application with the M05-2X exchange-correlation functional to cis-trans isomerization of the penta-2,4-dieniminium cation, which is a model (with three conjugated double bonds) of the protonated Schiff base of retinal. We find good agreement with multireference configuration interaction-plus-quadruples (MRCISD+Q) wave function calculations along three key paths in the strong-interaction region of the ground and first excited singlet states.
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