• 대한화학회지
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• 제57권6호
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• pp.869-873
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• 2013

• Journal of applied mathematics & informatics
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• 제9권1호
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• pp.321-330
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• 2002

We apply an Intermediate Problem Method to compute eigenvalues of an anharmonic oscillator. The method produces lower bounds to the eigenvalues while the Rayleigh-Ritz method yields upper bounds. We show the convergence rate of the Intermediate Problem Method is the same as the rate of the Rayleigh-Ritz method.

• Bulletin of the Korean Chemical Society
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• 제22권7호
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• pp.721-726
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• 2001

The vibrational transition probability expressions for the forced Morse oscillator have been derived using the commutation relations of the anharmonic Boson operators. The formulation is based on the collinear collision model with the exponential repulsive potential in the framework of semiclassical collision dynamics. The sample calculation results for H2+ He collision system, where the anharmonicity is large, are in excellent agreement with those from an exact, numerical quantum mechanical study by Clark and Dickinson, using the reactance matrix. Our results, however, are markedly different from those of Ree, Kim and Shin's in which they approximate the commutation operator I。 as unity, the harmonic oscillator limit. We have concluded that the quantum number dependence in I。 must be retained to get accurate vibrational transition probabilities for the Morse oscillator.

• 대한화학회지
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• 제59권4호
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• pp.358-363
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• 2015

• 대한화학회지
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• 제60권3호
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• pp.163-168
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• 2016

비조화진동자의 진동에너지와 파동함수를 수치적으로 간단히 계산할 수 있는 Discrete Variable Representation 방법을 요약하고, Morse 진동자를 모형으로 활용하여 실제 분자계의 기본전이 및 들뜬 전이에너지를 구하는데 적용할 수 있는 최적의 변수 범위를 예측하였다.