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 |
| |
| Authors: | Takayoshi Ishimoto Masanori Tachikawa Umpei Nagashima |
| |
| Affiliation: | 1. Research Institute for Computational Science, National Institute of Advanced Industrial Science and Technology, Umezono 1‐1‐1, Tsukuba, Ibaraki 305‐8568, Japan;2. CREST, Japan Science and Technology Agency, Honcho 4‐1‐8, Kawaguchi, Saitama 332‐0012, Japan;3. Quantum Chemistry Division, Graduate School of Science, Yokohama‐City University, Seto 22‐2, Kanazawa‐ku, Yokohama 236‐0027, Japan |
| |
| Abstract: | 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 H2 and D2 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 |
| |
| Keywords: | multicomponent MO method elimination of translational and rotational motions exponent value in GTF isotope effect nuclear quantum effect |
|
|
