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Analytical optimization of exponent values in protonic and deuteronic Gaussian‐type functions by elimination of translational and rotational motions from multi‐component molecular orbital scheme
Author(s) -
Ishimoto Takayoshi,
Tachikawa Masanori,
Nagashima Umpei
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21540
Subject(s) - exponent , gaussian , atomic orbital , molecular orbital , component (thermodynamics) , chemistry , type (biology) , quantum , physics , quantum mechanics , computational chemistry , molecule , molecular physics , statistical physics , atomic physics , electron , ecology , philosophy , linguistics , biology
To optimize the exponent values in protonic and deuteronic Gaussian‐type functions (GTF) by the elimination of translational and rotational motions, we have proposed the new scheme of an analytical gradient formula with respect to the exponent values in the multi‐component molecular orbital scheme, which can take into account the quantum effects of protons and deuterons, under the Hartree‐Fock level of theory. Numerical assessment of H 2 and D 2 molecules confirms that there is a clear difference between distributions of protonic and deuteronic orbitals following the elimination of translational and rotational motions. In particular, the d ‐type GTF in the protonic orbital drastically improves the total energy. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008