COMPARISON OF AB-INITIO, CNDO-2 AND EXPERIMENTAL DIPOLE-MOMENT DERIVATIVES FOR C2 HYDROCARBONS AND FORMALDEHYDE

被引：55
|
作者：
JALSOVSZKY, G [1 ]
PULAY, P [1 ]
机构：
[1] HUNGARIAN ACAD SCI,CENT RES INST,BUDAPEST,HUNGARY
来源：
JOURNAL OF MOLECULAR STRUCTURE | 1975年 / 26卷 / 02期
关键词：
D O I：
10.1016/0022-2860(75)80011-1
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：277 / 287
页数：11
相关论文
共 50 条
  • [41] ROTATIONAL BARRIERS OF VINYLSILANE DERIVATIVES - AB-INITIO AND MM2 STUDIES
    CHO, SG
    RIM, OK
    BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 1994, 15 (06) : 509 - 513
  • [42] Ab-initio study of C2/c, Cmca-12, Pbcn and P6122 phases of solid hydrogen
    Gorai, S.
    Modak, P.
    Verma, Ashok K.
    PHYSICA B-CONDENSED MATTER, 2023, 655
  • [43] AB-INITIO STUDY OF THE MOLECULES BC AND B2C
    MARTIN, JML
    TAYLOR, PR
    JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (12): : 9002 - 9006
  • [44] AB-INITIO STUDY OF ELECTRONIC-STRUCTURE OF C2O2
    BEEBE, NHF
    SABIN, JR
    CHEMICAL PHYSICS LETTERS, 1974, 24 (03) : 389 - 394
  • [45] AN EXPERIMENTAL AND THEORETICAL DIPOLE-MOMENT STUDY OF 2-CHLOROPYRIDINE-5-SULPHONYL CHLORIDE
    LUMBROSO, H
    MONTONERI, E
    PAPPALARDO, GC
    ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1983, 38 (09): : 1042 - 1043
  • [46] Carbon-modified MgH2: Experimental and ab-initio Investigations
    Tayeh, Toufic
    Awad, Abdel Salam
    Nakhl, Michel
    Bobet, Jean-Louis
    Zakhour, Mirvat
    Matar, Samir F.
    ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES, 2014, 69 (07): : 804 - 810
  • [47] MICROWAVE-SPECTRUM, DIPOLE-MOMENT, PLANARITY AND STABILITY OF SYN-OXALYL FLUORIDE - AB-INITIO COMPUTATIONS OF THE ANTI-SYN EQUILIBRIUM OF OXALYL FLUORIDE
    MARSTOKK, KM
    MOLLENDAL, H
    ACTA CHEMICA SCANDINAVICA, 1995, 49 (03): : 172 - 181
  • [48] DIPOLE-MOMENT DERIVATIVES AND INFRARED INTENSITIES .2. POLAR TENSORS IN METHYL HALIDE MOLECULES
    NEWTON, JH
    PERSON, WB
    JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (07): : 3036 - 3049
  • [49] TRANSFERABILITY OF DIPOLE-MOMENT DERIVATIVES - CALCULATION OF ABSOLUTE ROTATIONAL CONTRIBUTIONS FOR XCY2 MOLECULES
    PRASAD, MRV
    NATH, KR
    KUMAR, SP
    INDIAN JOURNAL OF PURE & APPLIED PHYSICS, 1984, 22 (05) : 308 - 309
  • [50] DETERMINATION OF 3RD-ORDER DERIVATIVES OF THE DIPOLE-MOMENT FUNCTION FOR CO2
    VOITSEKHOVSKAYA, OK
    SULAKSHINA, ON
    IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENII FIZIKA, 1983, 26 (04): : 92 - 95
12345