ABINITIO STUDIES OF STRUCTURAL FEATURES NOT EASILY AMENABLE TO EXPERIMENT - THE MOLECULAR-STRUCTURES OF SOME HYDROGEN-FLUORIDE CLUSTERS

被引:22
作者
SWEPSTON, PN
COLBY, S
SELLERS, HL
SCHAFER, L
机构
关键词
D O I
10.1016/0009-2614(80)80308-3
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:364 / 367
页数:4
相关论文
共 31 条
[21]   THEORY OF HYDROGEN BOND - AB-INITIO CALCULATIONS ON HYDROGEN FLUORIDE DIMER AND MIXED WATER-HYDROGEN FLUORIDE DIMER [J].
KOLLMAN, PA ;
ALLEN, LC .
JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (10) :5085-&
[22]   AB-INITIO CALCULATIONS ON INTERMOLECULAR FORCES .3. EFFECT OF ELECTRON CORRELATION ON HYDROGEN-BOND IN HF DIMER [J].
LISCHKA, H .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (15) :4761-4766
[23]   AB INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .I. THEORY [J].
PULAY, P .
MOLECULAR PHYSICS, 1969, 17 (02) :197-&
[24]   SYSTEMATIC ABINITIO GRADIENT CALCULATION OF MOLECULAR GEOMETRIES, FORCE CONSTANTS, AND DIPOLE-MOMENT DERIVATIVES [J].
PULAY, P ;
FOGARASI, G ;
PANG, F ;
BOGGS, JE .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (10) :2550-2560
[25]   VIBRATIONAL ANALYSES EMPLOYING CARTESIAN COORDINATES [J].
SELLERS, HL ;
SIMS, LB ;
SCHAFER, L ;
LEWIS, DE .
JOURNAL OF MOLECULAR STRUCTURE, 1977, 41 (01) :149-151
[26]   NORMAL COORDINATE ABINITIO FORCE RELAXATION [J].
SELLERS, HL ;
KLIMKOWSKI, VJ ;
SCHAFER, L .
CHEMICAL PHYSICS LETTERS, 1978, 58 (04) :541-544
[27]   INVESTIGATIONS CONCERNING APPARENT CONTRADICTION BETWEEN MICROWAVE STRUCTURE AND ABINITIO CALCULATIONS OF GLYCINE [J].
SELLERS, HL ;
SCHAFER, L .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (24) :7728-7729
[28]  
SELLERS HL, 339 U IND QUANT CHEM
[29]   THE INFRA-RED SPECTRUM AND MOLECULAR CONSTANTS OF HF AND DF [J].
TALLEY, RM ;
KAYLOR, HM ;
NIELSEN, AH .
PHYSICAL REVIEW, 1950, 77 (04) :529-534
[30]   ORIGIN OF HYDROGEN-BONDING - ENERGY DECOMPOSITION STUDY [J].
UMEYAMA, H ;
MOROKUMA, K .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (05) :1316-1332