Analysis of local anharmonicity using Gaussian model potentials and Cartesian oscillator basis sets: Example, HCN

Schmidt  PP

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Analysis of local anharmonicity using Gaussian model potentials and Cartesian oscillator basis sets: Example, HCN

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This paper examines local anharmonic vibrations in molecules using an analysis that starts with an ab initio potential energy surface, fits a model potential constructed of Gaussian basis functions, and proceeds to a quantum mechanical analysis of the anharmonic modes using Cartesian harmonic oscillator basis functions in a variational calculation. The objective of this work is to suggest methods, with origins in nuclear and molecular (electronic) cuantum mechanics, that should be useful for the accurate analysis of the local anharmonic motions of hydrogen, and perhaps other atoms or small molecular fragments, residing in molecularly complicated but otherwise harmonic environments.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2005年第50期|11429-11436|共8页
作者
Schmidt PP;
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作者单位

Off Naval Res, Div Phys Sci, Arlington, VA 22203 USA;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
关键词
MATRIX-ELEMENTS; WAVE-FUNCTIONS; ROVIBRATIONAL ENERGIES; MOLECULAR VIBRATIONS; TRANSFORMATION; EXPANSIONS; CONSTANTS; HYDROGEN; SURFACE;

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Analysis of local anharmonicity using Gaussian model potentials and Cartesian oscillator basis sets: Example, HCN

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