FLUXIONAL DYNAMICS OF BERYLLOCENE

被引:34
作者
MARGL, P
SCHWARZ, K
BLOCHL, PE
机构
[1] IBM CORP, DIV RES, ZURICH RES LAB, CH-8803 RUSCHLIKON, SWITZERLAND
[2] VIENNA TECH UNIV, A-1060 VIENNA, AUSTRIA
关键词
D O I
10.1021/ja00103a051
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
[No abstract available]
引用
收藏
页码:11177 / 11178
页数:2
相关论文
共 14 条
[1]   MOLECULAR-STRUCTURE OF BERYLLOCENE, (C5H5)2BE - REINVESTIGATION BY GAS-PHASE ELECTRON-DIFFRACTION [J].
ALMENNINGEN, A ;
HAALAND, A ;
LUSZTYK, J .
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1979, 170 (03) :271-284
[2]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .1. THE EFFECT OF THE EXCHANGE-ONLY GRADIENT CORRECTION [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (03) :2155-2160
[3]  
BLOCHL P, IN PRESS PHYS REV B
[4]  
BLOCHL PE, UNPUB
[5]   UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].
CAR, R ;
PARRINELLO, M .
PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474
[6]   INHOMOGENEOUS ELECTRON-GAS [J].
RAJAGOPAL, AK ;
CALLAWAY, J .
PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919
[7]   SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].
KOHN, W ;
SHAM, LJ .
PHYSICAL REVIEW, 1965, 140 (4A) :1133-&
[8]   FINITE-TEMPERATURE CHARACTERIZATION OF FERROCENE FROM FIRST-PRINCIPLES MOLECULAR-DYNAMICS SIMULATIONS [J].
MARGL, P ;
SCHWARZ, K ;
BLOCHL, PE .
JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (11) :8194-8203
[9]  
MARGL P, 1993, NATO ADV SCI INST SE, V240, P153
[10]   A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS METHODS [J].
NOSE, S .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (01) :511-519