TY - JOUR
T1 - Non-Born-Oppenheimer effects predicted by translation-free nuclear orbital plus molecular orbital method
AU - Sodeyama, Keitaro
AU - Miyamoto, Kaito
AU - Nakai, Hiromi
N1 - Funding Information:
Some of the calculations were performed at the Research Center for Computational Science (RCCS) of the Okazaki National Research Institutes. This study was partially supported by a Grant-in-Aid for Exploratory Research ‘KAKENHI 16655010’ from the Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT), by a NAREGI Nano-Science Project of MEXT, and by the 21st-Century Center Of Excellence (21COE) ‘Practical Nano-Chemistry’ from MEXT.
PY - 2006/4/3
Y1 - 2006/4/3
N2 - The nuclear orbital plus molecular orbital (NOMO) theory was developed in order to determine the nonadiabatic nuclear and electronic wave functions without Born-Oppenheimer (BO) approximation. In this study, the translational-free NOMO method is applied to one- and two-electron atomic systems of first-row elements (from H to Ne), which possess no vibrational and rotational motions. We compare the total-energy difference between MO and NOMO calculations with exact non-BO effects and show the importance of the separation of the translational motion for the accuracy of the non-BO effects.
AB - The nuclear orbital plus molecular orbital (NOMO) theory was developed in order to determine the nonadiabatic nuclear and electronic wave functions without Born-Oppenheimer (BO) approximation. In this study, the translational-free NOMO method is applied to one- and two-electron atomic systems of first-row elements (from H to Ne), which possess no vibrational and rotational motions. We compare the total-energy difference between MO and NOMO calculations with exact non-BO effects and show the importance of the separation of the translational motion for the accuracy of the non-BO effects.
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U2 - 10.1016/j.cplett.2006.01.064
DO - 10.1016/j.cplett.2006.01.064
M3 - Article
AN - SCOPUS:33644971587
VL - 421
SP - 72
EP - 76
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -