{Using|Utilizing|Making use of|Employing|Working with|Applying} the ab initio {multiple|numerous|several|a number of|many|various} cloning (AIMC) {method|technique|approach|strategy|system|process}, {fully|totally|completely} quantum dynamics {were|had been|have been} simulated for imidazole and its structural isomer pyrazole {along with|together with|in addition to|as well as|in conjunction with} their selectively deuterated species, focussing {on the|around the} ultrafast dissociation {of the|from the|in the|on the|with the|of your} N-H/D bond for these molecules. Our {results|outcomes|final results|benefits} gave {evidence|proof} {for a|to get a|for any} two-stage dissociation {of the|from the|in the|on the|with the|of your} N-H/D bond {on the|around the} sub-50~fs regime for all molecules, and gave {further|additional} {evidence|proof} for the {importance|significance|value} {of the|from the|in the|on the|with the|of your} repulsive 1πσ* state along the N-H/D bond coordinate for the relaxation of {both|each} imidazole and pyrazole. BuyMethyl 5-(bromomethyl)picolinate 126689-04-1 web PMID:24189672
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