spectroscopic parameter and molecular constant investigations on low-lying states of bef radical光谱参数和低洼的性能试验激进分子常数调查.pdfVIP
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spectroscopic parameter and molecular constant investigations on low-lying states of bef radical光谱参数和低洼的性能试验激进分子常数调查
Int. J. Mol. Sci. 2012, 13, 2501-2514; doi:10.3390/ijm OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 /journal/ijms Article Spectroscopic Parameter and Molecular Constant Investigations on Low-Lying States of BeF Radical Zun Lue Zhu *, Qing Peng Song, Su Hua Kou, Jian Hua Lang and Jin Feng Sun College of Physics Information Engineering, Henan Normal University, Xinxiang 453007, China; E-Mails: shangen1987@163.com (Q.P.S.); coco13141@126.com (S.H.K.); langjianhua87@163.com (J.H.L.); jfsun@ (J.F.S.) * Author to whom correspondence should be addressed; E-Mail: zl-zhu@; Tel.: +86-373-332-6375; Fax: +86-373-332-6375. Received: 12 December 2011; in revised form: 3 February 2012 / Accepted: 9 February 2012 / Published: 22 February 2012 2 + 2 2 + Abstract: The potential energy curves (PECs) of X Σ , A Π and B Σ states of BeF r radical have been investigated using the complete active space self-consistent-field (CASSCF) method, followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach at the correlation-consistent
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