TY - JOUR
T1 - Hybrid treatment combining the translation- and rotation-free nuclear orbital plus molecular orbital theory with generator coordinate method
T2 - TRF-NOMO/GCM
AU - Sodeyama, Keitaro
AU - Nishizawa, Hiroaki
AU - Hoshino, Minoru
AU - Kobayashi, Masato
AU - Nakai, Hiromi
N1 - Funding Information:
Some of the calculations were performed at the Research Center for Computational Science (RCCS) of National Institutes of Natural Sciences (NINS). 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), and by the 21st-Century Center Of Excellence (21COE) ‘Practical Nano-Chemistry’ from MEXT. One of the authors (M.K.) is indebted to the JSPS Research Fellowship for Young Scientists.
PY - 2007/1/12
Y1 - 2007/1/12
N2 - The translation- and rotation-free nuclear orbital plus molecular orbital (TRF-NOMO) theory was developed in order to accurately determine the nonadiabatic nuclear and electronic wave functions without Born-Oppenheimer approximation. This study presents a hybrid method combining the TRF-NOMO theory with the generator coordinate method (GCM). The TRF-NOMO/GCM treatment is capable of giving the vibrational excited states with high accuracy, as well as improving the ground-state description by inclusion of the many-body effect. Numerical applications of the TRF-NOMO/GCM calculations to an HF molecule confirm its reliability and usefulness.
AB - The translation- and rotation-free nuclear orbital plus molecular orbital (TRF-NOMO) theory was developed in order to accurately determine the nonadiabatic nuclear and electronic wave functions without Born-Oppenheimer approximation. This study presents a hybrid method combining the TRF-NOMO theory with the generator coordinate method (GCM). The TRF-NOMO/GCM treatment is capable of giving the vibrational excited states with high accuracy, as well as improving the ground-state description by inclusion of the many-body effect. Numerical applications of the TRF-NOMO/GCM calculations to an HF molecule confirm its reliability and usefulness.
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U2 - 10.1016/j.cplett.2006.11.054
DO - 10.1016/j.cplett.2006.11.054
M3 - Article
AN - SCOPUS:33845566287
SN - 0009-2614
VL - 433
SP - 409
EP - 415
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -