ABINITIO CALCULATION OF FORCE-FIELD OF HYDROGEN-FLUORIDE DIMER

被引:97
作者
CURTISS, LA
POPLE, JA
机构
[1] BATTELLE MEM INST,COLUMBUS LABS,COLUMBUS,OH 43201
[2] CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213
关键词
D O I
10.1016/0022-2852(76)90376-3
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
引用
收藏
页码:1 / 10
页数:10
相关论文
共 21 条
[1]  
COUZI M, 1960, J CHIM PHYS PCB, V66, P1309
[2]   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
[3]   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
[4]   THEORY OF MOLECULAR INTERACTIONS .1. MOLECULAR ORBITAL STUDIES OF WATER POLYMERS USING A MINIMAL SLATER-TYPE BASIS [J].
DELBENE, J ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (09) :4858-+
[5]  
DELBENE JE, 1971, J CHEM PHYS, V55, P2296, DOI 10.1063/1.1676408
[6]   SCF MO LCGO studies on hydrogen bonding: The hydrogen fluoride dimer [J].
Diercksen, Geerd H. F. ;
Eraemer, Wolfgang P. .
CHEMICAL PHYSICS LETTERS, 1970, 6 (05) :419-422
[7]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].
DITCHFIELD, R ;
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+
[8]   RADIOFREQUENCY AND MICROWAVE-SPECTRUM OF HYDROGEN-FLUORIDE DIMER - NONRIGID MOLECULE [J].
DYKE, TR ;
HOWARD, BJ ;
KLEMPERER, W .
JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2442-+
[9]   EFFECT OF D-FUNCTIONS ON MOLECULAR-ORBITAL ENERGIES FOR HYDROCARBONS [J].
HARIHARAN, PC ;
POPLE, JA .
CHEMICAL PHYSICS LETTERS, 1972, 16 (02) :217-+
[10]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS [J].
HEHRE, WJ ;
STEWART, RF ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) :2657-+