Potential energy function for a photo‐switchable lipid molecule
نویسندگان
چکیده
منابع مشابه
A New Modification of Morse Potential Energy Function
Interaction of meso — tetrakis (p-sulphonato phenyl) porphyrin (hereafter abbreviated to TSPP)with Na+ has been examined using HF level of theory with 6-31G* basis set. Counterpoise (CP)correction has been used to show the extent of the basis set superposition error (BSSE) on thepotential energy curves. The numbers of Na+ have a significant effect on the calculated potentialenergy curve (includ...
متن کاملa new modification of morse potential energy function
interaction of meso — tetrakis (p-sulphonato phenyl) porphyrin (hereafter abbreviated to tspp)with na+ has been examined using hf level of theory with 6-31g* basis set. counterpoise (cp)correction has been used to show the extent of the basis set superposition error (bsse) on thepotential energy curves. the numbers of na+ have a significant effect on the calculated potentialenergy curve (includ...
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where r is the distance between covalently bonded atoms , a is the corresponding equilibrium distance, and ka is the spring constant. The equilibrium distance between atoms can be obtained from X-ray diffraction experiments or using ab initio quantum calculations. The spring constant can be determined using the results of infrared adsorption and Raman spectroscopy. The frequency of bond length ...
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2020
ISSN: 0192-8651,1096-987X
DOI: 10.1002/jcc.26387