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Cover Image, Volume 116, Issue 12
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25157
Subject(s) - cover (algebra) , deuterium , physics , exponent , type (biology) , quantum , chemistry , nuclear physics , quantum mechanics , philosophy , mechanical engineering , linguistics , engineering , ecology , biology
The nuclear quantum nature of light nuclei, such as protons and deuterons, induces interesting chemical and physical phenomena. On page 961 Marina Hashimoto, Takayoshi Ishimoto, Masanori Tachikawa, and Taro Udagawa systematically analyze the optimal exponent values in s‐type Gaussian‐type functions (GTFs) for quantum protons and deuterons. These values are then used for multicomponent molecular orbital calculations to examine the nuclear quantum nature of protons and deuterons. The nuclear basis functions based on s‐type GTFs with the average exponent values for five neutral molecules enable the evaluation of H/D isotope effects on energies and geometries of charged or polarized molecules. (DOI: 10.1002/qua.25117 )