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Conical intersections in solution: Formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics method
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10.1063/1.3593390
/content/aip/journal/jcp/134/20/10.1063/1.3593390
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/20/10.1063/1.3593390

Figures

Image of FIG. 1.
FIG. 1.

Testing systems used in this work: acetaldehyde (left) and cyclopropanone (right). Index 1 is used for oxygen atom in both molecules; indexes 2, 3, and 4 are for carbon atoms in cyclopropanone; in acetaldehyde, indexes 2 and 4 are for carbon atoms, while index 3 is for hydrogen atom.

Image of FIG. 2.
FIG. 2.

Solvated cyclopropanone (left) and acetaldehyde (right) used in the sequential QM conical intersection optimization and MM minimization or sampling.

Image of FIG. 3.
FIG. 3.

Schematic S1/S0 conical intersections of cyclopropanone (left) and acetaldehyde (right). Detailed structural parameters are in Tables I and II.

Tables

Generic image for table
Table I.

Main structural parameters and energy gap (kcal/mol) of the S1/S0 conical intersection of cyclopropanone in gas phase and water solution. GAS-PES: gas phase potential energy surface; 〈SOL-PES〉5: CI averaged by five samples for solution potential energy surface; SOL-FES: solution potential of mean force surface.

Generic image for table
Table II.

Main structural parameters and energy gap (kcal/mol) of the S1/S0 conical intersection of acetaldehyde in gas phase and water solution. GAS-PES: CI for gas phase potential energy surface; 〈SOL-PES〉5: CI averaged by five samples for solution potential energy surface; SOL-FES: CI for solution potential of mean force surface.

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/content/aip/journal/jcp/134/20/10.1063/1.3593390
2011-05-31
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Conical intersections in solution: Formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/20/10.1063/1.3593390
10.1063/1.3593390
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