HYDROGEN-BOND STUDIES .71. AB-INITIO CALCULATION OF VIBRATIONAL STRUCTURE AND EQUILIBRIUM GEOMETRY IN HF-2 AND DF-2

被引:97
作者
ALMLOF, J [1 ]
机构
[1] UNIV UPPSALA, INST CHEM, UPPSALA 21, SWEDEN
关键词
D O I
10.1016/0009-2614(72)80321-X
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
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页码:49 / 52
页数:4
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共 13 条
[1]   INFRA-RED SPECTRA AND THE SOLID STATE .3. POTASSIUM BIFLUORIDE [J].
COTE, GL ;
THOMPSON, HW .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1951, 210 (1101) :206-216
[2]  
COUTURE L, 1949, CR HEBD ACAD SCI, V228, P555
[3]   GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].
HUZINAGA, S .
JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&
[4]   POTENTIAL FUNCTION FOR STRETCHING REGION IN POTASSIUM ACID FLUORIDE [J].
IBERS, JA .
JOURNAL OF CHEMICAL PHYSICS, 1964, 41 (01) :25-&
[5]  
Ketelaar JAA, 1941, RECL TRAV CHIM PAY-B, V60, P523
[6]   A THEORY OF STRONG HYDROGEN BOND - AB-INITIO CALCULATIONS ON HF2-ANDH5O2+1A [J].
KOLLMAN, PA ;
ALLEN, LC .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (21) :6101-&
[7]  
MATHIEU JP, 1950, CR HEBD ACAD SCI, V230, P1054
[8]   NATURE OF HYDROGEN BOND IN SODIUM ACID FLUORIDE [J].
MCGAW, BL ;
IBERS, JA .
JOURNAL OF CHEMICAL PHYSICS, 1963, 39 (10) :2677-&
[9]   INFRARED SPECTRUM OF BRHBR- ION ISOLATED IN AN ARGON MATRIX [J].
MILLIGAN, DE ;
JACOX, ME .
JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (05) :2550-&
[10]   THE POLARIZED INFRARED SPECTRUM OF POTASSIUM BIFLUORIDE AT 185-DEGREES-C [J].
NEWMAN, R ;
BADGER, RM .
JOURNAL OF CHEMICAL PHYSICS, 1951, 19 (09) :1207-1208