APPLICATION OF SELF-CONSISTENT-FIELD AB-INITIO CALCULATIONS TO ORGANIC-MOLECULES .2. SCALE FACTOR METHOD FOR CALCULATION OF VIBRATIONAL FREQUENCIES FROM AB-INITIO FORCE CONSTANTS - ETHANE, PROPANE AND CYCLOPROPANE

被引：333

作者：

BLOM, CE ^{[1
]}

ALTONA, C ^{[1
]}

机构：

[1] UNIV LEIDEN GORLAEUS LABS,DEPT ORG CHEM,LEIDEN,NETHERLANDS

来源：

MOLECULAR PHYSICS | 1976年 / 31卷 / 05期

关键词：

D O I：

10.1080/00268977600101081

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

页码：1377 / 1391

页数：15

共 15 条

[1] APPLICATION OF SELF-CONSISTENT-FIELD AB-INITIO CALCULATIONS TO ORGANIC-MOLECULES .1. EQUILIBRIUM STRUCTURE AND FORCE CONSTANTS OF HYDROCARBONS
BLOM, CE
SLINGERLAND, PJ
ALTONA, C
[J]. MOLECULAR PHYSICS, 1976, 31 (05) : 1359 - 1376
[2] BLOM CE, TO BE PUBLISHED
[3] CLIFFORD AA, 1973, MULTIVARIATE ERROR A, P74
[4] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES
DITCHFIELD, R
HEHRE, WJ
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) : 724 - +
[5] FORCE FIELD AND NORMAL COORDINATES OF CYCLOPROPANE-H6 AND -D6
DUNCAN, JL
BURNS, GR
[J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1969, 30 (02) : 253 - &
[6] GANS P, 1971, VIBRATING MOL, P50
[7] INFRARED SPECTRUM OF PROPANE
GAYLES, JN
KING, WT
[J]. SPECTROCHIMICA ACTA, 1965, 21 (03): : 543 - &
[8] METHYL LIBRATION IN PROPANE MEASURED WITH NEUTRON INELASTIC SCATTERING
GRANT, DM
PUGMIRE, RJ
LIVINGSTON, RC
STRONG, KA
MCMURRY, HL
BRUGGER, RM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (09) : 4424 - +
[9] STUDY ON VIBRATION-SPECTRA OF PROPANE CD3-CH2-CD3 AND REMARK ON VIBRATION FREQUENCY OF SYMMETRICAL VALENCE OF CH2 AND CH3 GROUPS
LAVALLEY, JC
SHEPPARD, N
[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR SPECTROSCOPY, 1972, A 28 (05): : 845 - &
[10] CH BOND LENGTHS AND STRENGTHS, UNPERTURBED CH STRETCHING FREQUENCIES, FROM PARTIAL DEUTERATION INFRARED STUDIES - TERT-BUTYL COMPOUNDS AND PROPANE
MCKEAN, DC
BIEDERMANN, S
BURGER, H
[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1974, A 30 (03) : 845 - 857

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