分子二聚物中氢键理论计算方法比较.pdfVIP

Journal of Theoretical and Computational Chemistry Vol. 11, No. 6 (2012) c # World Scienti¯c Publishing Company . DOI: 10.1142/S0219633612500836 A COMPARATIVE STUDY ON INTERMOLECULAR HYDROGEN BOND INTERACTIONS IN MOLECULAR DIMERS USING DIFFERENT LEVELS OF COMPUTATIONAL METHODS m o c . c i f i t § , , , ,|| ,¶ ,|| n CUIHONG WANG* † ‡, RUIQIN ZHANG† and ZIJING LIN* e i c s . * d y Department of Physics, University of Science and l l r n Technology of China, Hefei 230026, China o o w. e † w s Department of Physics and Materials Sciences u w l City University of Hong Kong, Hong Kong S.A.R., China w a n m o ‡ s USTC-CityU Joint Advanced Research Centre o r r e f p Suzhou 215123, China d r § e o aprqz@.hk d F a o 2. ¶zjlin@ l 1 n / w 8 o 2 / D 2 Received 6 May 2012 .