A METHOD FOR THE SEPARATE COMPUTATION OF INTERMOLECULAR VIBRATIONAL FREQUENCIES WITH APPLICATION ON THE H2O=HF AND (H2O) 2-6 COMPLEXES

被引:38
作者
SCHRODER, KP
机构
关键词
D O I
10.1016/0301-0104(88)87035-6
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:91 / 101
页数:11
相关论文
共 50 条
[1]   SEMI-EMPIRICAL QUANTUM CHEMICAL CALCULATIONS OF MOLECULAR PI-COMPLEXES [J].
BASILEVSKY, MV ;
WEINBERG, NN ;
ZHULIN, VM .
THEORETICA CHIMICA ACTA, 1981, 59 (04) :373-385
[2]   RAMAN-SPECTRA OF ICE-II AND ICE-IX ABOVE 35-K AT ATMOSPHERIC-PRESSURE - TRANSLATIONAL AND ROTATIONAL VIBRATIONS [J].
BERTIE, JE ;
FRANCIS, BF .
JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (01) :1-15
[3]   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
[4]   ON THE MCY POTENTIAL FOR LIQUID WATER [J].
BOUNDS, DG .
CHEMICAL PHYSICS LETTERS, 1983, 96 (05) :604-606
[5]   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
[6]   STUDY OF CORRELATION-EFFECTS ON STRETCHING FORCE-CONSTANTS OF THE HYDROGEN-BONDED COMPLEX F-H...OH2 [J].
BOUTEILLER, Y ;
ALLAVENA, M ;
LECLERCQ, JM .
CHEMICAL PHYSICS LETTERS, 1981, 84 (02) :361-364
[7]   THEORETICAL ELECTRONIC PLUS VIBRATIONAL INVESTIGATION OF SOME HYDROGEN-BONDED COMPLEXES .1. STRETCHING CUBIC AND QUARTIC FORCE-CONSTANTS OF FH...OH2 [J].
BOUTEILLER, Y ;
ALLAVENA, M ;
LECLERCQ, JM .
JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (06) :2851-2857
[8]   THE ROTATIONAL SPECTRUM OF THE HYDROGEN-BONDED HETERODIMER H2O ... HF IN THE FREQUENCY-RANGE 40-80 GHZ [J].
CAZZOLI, G ;
FAVERO, PG ;
LISTER, DG ;
LEGON, AC ;
MILLEN, DJ ;
KISIEL, Z .
CHEMICAL PHYSICS LETTERS, 1985, 117 (06) :543-549
[9]  
CERNUSAK I, 1986, CHEM PHYS LETT, V128, P538, DOI 10.1016/0009-2614(86)80669-8
[10]  
CLEMENTI E, 1980, LECTURE NOTES CHEM, V19