PRESSURE AND TEMPERATURE EFFECTS IN LATTICE-DYNAMICS - THE CASE OF NAPHTHALENE

被引：26

作者：

DELLAVALLE, RG

VENUTI, E

BRILLANTE, A

机构：

[1] Dipartimento di Chimica Fisica e Inorganica, Università di Bologna, I-40136 Bologna

来源：

CHEMICAL PHYSICS | 1995年 / 198卷 / 1-2期

关键词：

D O I：

10.1016/0301-0104(95)00116-6

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：

We choose naphthalene as a model system and perform a quasi-harmonic lattice dynamics calculation. The entropic and zero-point effects due to the lattice phonons are investigated and some commonly used potential models are tested. We find that quite reliable predictions of the crystallographic structure and the phonon frequencies as a function of both temperature and pressure are feasible.

引用

收藏

页码：79 / 89

页数：11

相关论文

共 51 条

[21] ANHARMONIC PROCESSES IN MOLECULAR-CRYSTALS - CALCULATION OF THE ANHARMONIC SHIFTS, BANDWIDTHS AND ENERGY DECAY PROCESSES IN CRYSTALLINE NAPHTHALENE [J].

DELLAVALLE, RG ;

FRACASSI, PF ;

RIGHINI, R ;

CALIFANO, S .

CHEMICAL PHYSICS, 1983, 74 (02) :179-195

[22]

DOWS DA, 1973, CHEM PHYS LETT, V22, P595, DOI 10.1016/0009-2614(73)87039-3

[23] PRESSURE-DEPENDENCE OF LATTICE-PARAMETERS OF NAPHTHALENE UP TO 5.5 KBAR AND A RE-EVALUATION OF ELASTIC-CONSTANTS [J].

ELHAMAMSY, M ;

ELNAHWY, S ;

DAMASK, AC ;

TAUB, H ;

DANIELS, WB .

JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (12) :5501-5504

[24] EMPIRICAL INTERMOLECULAR POTENTIALS FOR ORGANIC-CRYSTALS - THE 6-EXP APPROXIMATION REVISITED [J].

FILIPPINI, G ;

GAVEZZOTTI, A .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1993, 49 :868-880

[25]

HALL D, 1980, ACTA CRYSTALLOGR A, V36, P494, DOI 10.1107/S0567739480001039

[26]

HARADA I, 1966, J CHEM PHYS, V44, P2616

[27] FAR-IR SPECTRA OF NAPHTHALENE, ANTHRACENE, BIPHENYL, DIPHENYL ETHER, DIPHENYLAMINE, DIPHENYL SULFOXIDE, AND BENZOPHENONE AT LIQUID-HELIUM TEMPERATURE [J].

HINENO, M ;

YOSHINAGA, H .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1975, A 31 (5-6) :617-620

[28] A CALCULATION OF THE ANHARMONIC PHONON FREQUENCIES IN SOLID DEUTERATED NAPHTHALENE-D8 [J].

JINDAL, VK ;

KALUS, J .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1983, 16 (16) :3061-3080

[29] CALCULATION OF THERMAL-EXPANSION AND PHONON FREQUENCY-SHIFT IN DEUTERATED NAPHTHALENE [J].

JINDAL, VK ;

KALUS, J .

PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1986, 133 (01) :89-99

[30] TEMPERATURE-DEPENDENCE OF THE COMPRESSIBILITY OF D8-NAPHTHALENE [J].

JORDAN, JFJ ;

AXMANN, A ;

EGGER, H ;

KALUS, J .

PHYSICA STATUS SOLIDI A-APPLIED RESEARCH, 1982, 71 (02) :457-462

← 1 2 3 4 5 6 →