Evaluation of molecular integral of Cartesian Gaussian type basis function with complex‐valued center coordinates and exponent via the McMurchie–Davidson recursion formula,and its application to electron dynamics |
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Authors: | T. Kuchitsu J. Okuda M. Tachikawa |
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Affiliation: | Quantum Chemistry Division, Graduate School of Science, Yokohama City University, Seto 22–2, Kanazawa‐ku, Yokohama 236‐0027, Japan |
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Abstract: | McMurchie–Davidson recursion formula is extended to derive the ab initio molecular integrals with higher angular quantum number complex Gaussian type basis function which has complex‐valued center coordinates and a complex‐valued exponent. Using the analytical recursion formulae, some calculations of electronic dynamics after beta decay of tritium hydride molecular ion HT+ are performed by a quantum wave packet method with thawed Gaussian basis functions of s‐ and p‐type. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 |
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Keywords: | molecular integral Gaussian type function complex basis time‐dependent quantum dynamics wave packet electron dynamics |
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