SEARCH FOR A SIMPLIFIED PROCEDURE FOR THE EVALUATION OF THE GIBBS FREE-ENERGY OF HYDROGEN-BOND FORMATION

被引:15
作者
SZCZESNIAK, MM
HOBZA, P
机构
[1] INST HYG & EPIDEMIOL, CS-10042 PRAGUE 10, CZECHOSLOVAKIA
[2] WROCLAW B BEIRUT UNIV, INST CHEM, PL-50383 WROCLAW, POLAND
关键词
D O I
10.1021/j100237a028
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
引用
收藏
页码:2608 / 2614
页数:7
相关论文
共 35 条
[1]   CO2-HF - A LINEAR MOLECULE [J].
BAIOCCHI, FA ;
DIXON, TA ;
JOYNER, CH ;
KLEMPERER, W .
JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (12) :6544-6549
[2]  
BARNES AJ, 1980, MOL INTERACTIONS, V1, P273
[3]  
BERTIE JE, 1973, CAN J CHEM, V51, P1713, DOI 10.1139/v73-257
[4]   EXISTENCE AND MOLECULAR-PROPERTIES OF A GAS-PHASE, HYDROGEN-BONDED COMPLEX BETWEEN HYDROGEN-FLUORIDE AND WATER ESTABLISHED FROM MICROWAVE SPECTROSCOPY [J].
BEVAN, JW ;
LEGON, AC ;
MILLEN, DJ ;
ROGERS, SC .
JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1975, (09) :341-343
[5]  
BEVAN JW, 1975, J CHEM SOC CHEM COMM, P130
[6]   CUBIC FORCE-CONSTANTS OF THE FHOH2 AND FHO(CH3)2 HYDROGEN-BONDED COMPLEXES - ANALYSIS OF COMPUTED ABINITIO SCF-VALUES [J].
BOUTEILLER, Y ;
ALLAVENA, M ;
LECLERCQ, JM .
CHEMICAL PHYSICS LETTERS, 1980, 69 (03) :521-524
[7]   AB-INITIO CALCULATION OF VIBRATIONAL FORCE-FIELD OF WATER DIMER [J].
CURTISS, LA ;
POPLE, JA .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1975, 55 (1-3) :1-14
[8]   MOLECULAR-ORBITAL CALCULATION OF SOME VIBRATIONAL PROPERTIES OF COMPLEX BETWEEN HCN AND HF [J].
CURTISS, LA ;
POPLE, JA .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1973, 48 (03) :413-426
[9]   ABINITIO CALCULATION OF THE STRUCTURE AND INTER-MOLECULAR VIBRATIONAL FREQUENCIES OF THE H3CCN...HF COMPLEX [J].
CURTISS, LA .
JOURNAL OF MOLECULAR STRUCTURE, 1979, 54 (JUL) :239-241
[10]   ABINITIO CALCULATION OF FORCE-FIELD OF HYDROGEN-FLUORIDE DIMER [J].
CURTISS, LA ;
POPLE, JA .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1976, 61 (01) :1-10