Climbing end image algorithm to locate transition states
نویسندگان
چکیده
A climbing end image algorithm is proposed to locate transition state structures based on the nudged elastic band method. According this algorithm, all intermediate structures, known as images in nudged-elastic-band method, can climb potential energy surface along reaction path state. The number of be reduced because are located limited region. This method was applied simplified Wittig reaction, and two were successfully found with high reliability.
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ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 2021
ISSN: ['0009-2614', '1873-4448']
DOI: https://doi.org/10.1016/j.cplett.2021.138658