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• W2336699683 abstract "(n=1-5) 클러스터의 모든가능한 구조를 다양한 이론 수준에서 최적화하여, 열역학적으로 가장 안정한 구조를 예측하고 결합에너지를 계산하였다. 특히 B3LYP 방법의 약점인 약한 결합을 갖는 클러스터들에 대한 long range interaction을 보완하여 개발된CAM-B3LYP 방법과 순 이론적 방법 가운데 MP2 및 CCSD(T)방법을 사용하여 보다 정확한 구조적 특징과 결합에너지를확인하였다. 또한 조화 진동주파수를 계산하여 영점 진동에너지(zero-point vibrational energy, ZPVE) 보정을 하였으며,최적화된 분자구조가 안정한 최저 에너지(true minimum)갖는지를 판단하고 IR 스펙트럼을 예측하였다." @default.
• W2336699683 created "2016-06-24" @default.
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• W2336699683 date "2015-10-20" @default.
• W2336699683 modified "2023-09-26" @default.
• W2336699683 title "Theoretical Study for the Structures and Binding Energies of HOOO-(H2O)n(n=1~5) Cluster" @default.
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• W2336699683 doi "https://doi.org/10.5012/jkcs.2015.59.5.387" @default.
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